Information card for entry 1507218

Structure parameters

• Common name: p-ClC6H4NHCHO
• Formula: C7 H6 Cl N O
• Calculated formula: C7 H6 Cl N O
• SMILES: Clc1ccc(cc1)NC=O
• Title of publication: Neutron and X-ray Diffraction, Inelastic Neutron Scattering, and Solid-State13C NMR Investigations of Polymorphicp-Chlorophenylformamide: Absence of Proton Transfer along the Intermolecular N‒H⋯O Hydrogen Bond
• Authors of publication: Tam, Cheok N.; Cowan, John A.; Schultz, Arthur J.; Young, Jr., Victor G.; Trouw, Frans R.; Sykes, Andrew G.
• Journal of publication: The Journal of Physical Chemistry B
• Year of publication: 2003
• Journal volume: 107
• Journal issue: 31
• Pages of publication: 7601 - 7606
• a: 6.1356 ± 0.0002 Å
• b: 9.5362 ± 0.0003 Å
• c: 11.899 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 696.21 ± 0.04 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0585
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for all reflections: 0.1562
• Weighted residual factors for significantly intense reflections: 0.1495
• Goodness-of-fit parameter for all reflections: 1.077
• Goodness-of-fit parameter for significantly intense reflections: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No