Information card for entry 4130600

Structure parameters

• Common name: 3,4-DICHLORO BENZAMIDE
• Formula: C7 H5 Cl2 N O
• Calculated formula: C7 H5 Cl2 N O
• SMILES: C(=O)(c1cc(c(cc1)Cl)Cl)N
• Title of publication: Mechanically Flexible Organic Crystals Achieved by Introducing Weak Interactions in Structure: Supramolecular Shape Synthons.
• Authors of publication: Krishna, Gamidi Rama; Devarapalli, Ramesh; Lal, Garima; Reddy, C. Malla
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 41
• Pages of publication: 13561 - 13567
• a: 5.3117 ± 0.0013 Å
• b: 4.9506 ± 0.0012 Å
• c: 28.881 ± 0.007 Å
• α: 90°
• β: 92.615 ± 0.006°
• γ: 90°
• Cell volume: 758.7 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0474
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0729
• Weighted residual factors for all reflections included in the refinement: 0.0797
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No