Information card for entry 3500114

Structure parameters

• Common name: 4-Nitrobenzoyl Chloride
• Chemical name: Benzoyl chloride, 4-nitro-
• Formula: C7 H4 Cl N O3
• Calculated formula: C7 H4 Cl N O3
• Authors of publication: Thierry Maris
• Journal of publication: Personal communication to COD
• Year of publication: 2020
• a: 3.7993 ± 0.0005 Å
• b: 12.8169 ± 0.0018 Å
• c: 7.9561 ± 0.0012 Å
• α: 90°
• β: 101.052 ± 0.007°
• γ: 90°
• Cell volume: 380.24 ± 0.09 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0505
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1333
• Weighted residual factors for all reflections included in the refinement: 0.1373
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes