Information card for entry 7238139

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: 4.3539 ± 0.0008 Å
• b: 13.406 ± 0.003 Å
• c: 14.073 ± 0.003 Å
• α: 90°
• β: 92.616 ± 0.004°
• γ: 90°
• Cell volume: 820.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0646
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1443
• Weighted residual factors for all reflections included in the refinement: 0.1573
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No