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2-Ferrocenyl-N-(6-methyl-2-pyridyl)benzamide  [cached]
John F. Gallagher,Steven Alley,Alan J. Lough
Acta Crystallographica Section E , 2010, DOI: 10.1107/s1600536810008342
Abstract: The title compound, [Fe(C5H5)(C18H15N2O)], a product of the reaction of 2-ferrocenylbenzoic acid and 2-amino-6-methylpyridine, crystallizes with two dissimilar molecules in the asymmetric unit. In one molecule, the picoline amide group is directed away from the 2-ferrocenylbenzene moiety (anti) whereas in the other, these are proximate (syn). In the crystal structure, molecules aggregate into dimers via cyclic, asymmetric N—H...N interactions with graph set R22(8), and are further augmented via intramolecular C—H...O=C and interdimer C—H...π(arene) interactions. Dimers are linked into chains along the [102] direction via weak C—H...O hydrogen bonds.
Bis{2-hydroxy-N-[2-(2-pyridyl)ethyl]benzamide}copper(I) tetrafluoridoborate  [cached]
Zhaodong Wang,Douglas R. Powell,Robert P. Houser
Acta Crystallographica Section E , 2010, DOI: 10.1107/s1600536810001364
Abstract: The title complex, [Cu(C14H14N2O2)2]BF4, is a monomeric copper(I) species with linear two-coordinate geometry around the CuI atom. The asymmetric unit contains two half-cations that sit on crystallographic twofold rotation axes. The selected crystal was non-merohedrally twinned by a twofold rotation about an axis normal to the (100) family of planes. The ratio of the twin components refined to 0.4123 (6). Two 2-hydroxy-N-[2-(2-pyridyl)ethyl]benzamide ligands coordinate to each CuI atom via the pyridyl N atom. Intramolecular hydrogen bonding between the phenol OH groups and the amide O atoms imparts rigidity and planarity to the non-coordinating end of the ligand. The cationic complex is linked to the BF4 anions via hydrogen bonding between the amide NH groups in the cations and BF4 anions.
2-Fluoro-N-(2-fluorobenzoyl)-N-(2-pyridyl)benzamide
John F. Gallagher,Katie Donnelly,Alan J. Lough
Acta Crystallographica Section E , 2009, DOI: 10.1107/s1600536809002189
Abstract: The title compound, C19H12F2N2O2, a 2:1 product of the reaction of 2-fluorobenzoyl chloride and 2-aminopyridine, crystallizes with a disordered 2-fluorobenzene ring adopting two conformations [ratio of occupancies = 0.930 (4):0.070 (4)] in one of the two independent molecules (differing slightly in conformation) comprising the asymmetric unit. In the crystal structure, C—H...O and C—H...π(arene) interactions are present.
2,3-Difluoro-N-(2-pyridyl)benzamide  [cached]
John F. Gallagher,Joyce McMahon,Frankie P. Anderson,Alan J. Lough
Acta Crystallographica Section E , 2008, DOI: 10.1107/s1600536808038269
Abstract: The title compound, C12H8F2N2O, crystallizes with two independent molecules in the asymmetric unit. The independent molecules differ slightly in conformation; the dihedral angles between the benzene and pyridine rings are 51.58 (5) and 49.97 (4)°. In the crystal structure, molecules aggregate via N—H...Npyridine interactions as hydrogen-bonded dimers with the structural motif R22(8), and these dimers are linked via C—H...O interactions to form a supramolecular chain.
3-Fluoro-N-(3-fluorobenzoyl)-N-(2-pyridyl)benzamide  [cached]
John F. Gallagher,Katie Donnelly,Alan J. Lough
Acta Crystallographica Section E , 2009, DOI: 10.1107/s1600536808041093
Abstract: The title compound, C19H12F2N2O2, a 2:1 product of the reaction of 3-fluorobenzoylchloride and 2-aminopyridine crystallizes with a disordered 3-fluorobenzene ring adopting two conformations [ratio of occupancies 0.959 (4):0.041 (4)]. In the crystal structure, there are no classical hydrogen bonds and interactions comprise C—H...O in the form 2(C—H)...O=C [with motif R21(5)]; C—H...π(arene) interactions are also present.
2-Iodo-N-(6-methyl-2-pyridyl)benzamide  [cached]
Hoong-Kun Fun,Reza Kia,Annada C. Maity,Sibaprasad Maity
Acta Crystallographica Section E , 2009, DOI: 10.1107/s1600536808041950
Abstract: The asymmetric unit of the title compound, C13H11IN2O, comprises two crystallographically independent molecules. The dihedral angles between the ring planes are 53.56 (9) and 72.14 (19)° in the two molecules. Pairs of intermolecular N—H...N hydrogen bonds and I...O interactions link neighbouring molecules into two different pairs of dimers, those involving N—H...N interactions having R22(8) ring motifs. Short intermolecular I...O [3.1458 (15) ] and I...N [3.4834 (16) ] contacts are present. The crystal structure is further stabilized by intermolecular C—H...π interactions [3.565 (2) and 3.629 (2) ].
rac-{[2-(Diphenylthiophosphoryl)ferrocenyl]methyl}dimethylammonium diphenyldithiophosphinate
Nardjes Mouas,Hocine Merazig,Jean-Claude Daran,Eric Manoury
Acta Crystallographica Section E , 2012, DOI: 10.1107/s1600536812009129
Abstract: 2-(Diphenylthiophosphino)dimethylaminomethylferrocene is a key intermediate in the synthesis of various ferrocenyl ligands. During one such synthesis, the title compound, [Fe(C5H5)(C20H22NPS)](C12H10PS2), was isolated as a by-product. It is built up by association of (2-(diphenylphosphino)ferrocenyl)methyl)dimethylammonium cations and diphenylphosphino dithioate anions. N—H...S, C—H...S and C—H...π interactions link the anions and cations. Each anion–cation pair is linked two by two through C—H...π interactions, forming pseudo dimers.
N-(1,10-Phenanthrolin-5-yl)-4-(2-pyridyl)benzamide monohydrate  [cached]
Masayuki Kobayashi,Shigeyuki Masaoka,Ken Sakai
Acta Crystallographica Section E , 2008, DOI: 10.1107/s1600536808029851
Abstract: In the title molecule, C24H16N4O·H2O, the benzene ring of the 1,10-phenanthroline group and that of the 2-phenylpyridine group are respectively twisted by 67.9 (1) and 15.3 (3)° from the carbamoyl group defined by the plane of the O=C—N group of atoms. The water molecule is hydrogen bonded to one of the phenanthroline N atoms. In the crystal structure, significant π–π stacking interactions occur, with centroid-to-centroid separations in the range 3.567–3.681 (2) .
Quantum yields of photocoloration and molar absorption coefficients of ferrocenyl substituted benzo and dibenzochromenes. Comparison with their phenyl-homologues  [PDF]
Pierre Brun,Robert Guglielmetti,Jean Claude Micheau,Véronique Pimienta,Stéphane Anguille
International Journal of Photoenergy , 2003, DOI: 10.1155/s1110662x03000394
Abstract: The photochromic properties of three ferrocenyl-[2H]-benzopyrans were investigated under monochromatic irradiation and compared with those of their phenyl homologues. The UV/visible spectra of the closed and open forms are reported together with the quantum yields of photocoloration. It was shown that the ferrocenyl- substitution induces the formation of a new band in the 500–700 nm range in the open forms, however, it does not affect significantly the UV spectra of the closed forms. Ferrocenyl- substitution was also shown to increase the thermal bleaching rate constants and to decrease the photocoloration quantum yields. For most compounds, photochromic behaviour was not sensitive to the irradiation wavelength. However, for the methyl ferrocenyl chromene, the open form spectrum was slightly dependent of the irradiation wavelength. The influence of the ferrocenyl group and other structural features on the photochromic properties are discussed.
2-(Methylsulfinyl)benzamide  [cached]
Zhou Yan
Acta Crystallographica Section E , 2010, DOI: 10.1107/s1600536810046660
Abstract: In the crystal of the title compound, C8H9NO2S, synthesized by the oxidation of 2-(methylsulfanyl)benzamide using NaOCl with 2,2,6,6-tetramethylpiperidyl-1-oxy (TEMPO) as the catalyst, molecules are linked via intermolecular N—H...Oamide hydrogen bonds, forming centrosymmetric amide–amide dimers which are extended into a two-dimensional lamellar framework parallel to (100) through amide–sulfinyl N—H...O hydrogen bonds. The benzene ring forms a dihedral angle of 25.6 (2)° with the amide group
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