Information card for entry 7238138

Structure parameters

• Formula: C7 H5 Cl2 N O
• Calculated formula: C7 H5 Cl2 N O
• Title of publication: Polymorphism and phase transformations in 2,6-disubstituted N-phenylformamides: the influence of hydrogen bonding, chloro-methyl exchange, intermolecular interactions and disorder
• Authors of publication: Omondi, B.; Fernandes, M. A.; Layh, M.; Levendis, D. C.; Look, J. L.; Mkwizu, T. S. P.
• Journal of publication: CrystEngComm
• Year of publication: 2005
• Journal volume: 7
• Journal issue: 114
• Pages of publication: 690
• a: 8.6036 ± 0.001 Å
• b: 12.7431 ± 0.0015 Å
• c: 14.4016 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1578.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0468
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0784
• Weighted residual factors for all reflections included in the refinement: 0.085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No