Information card for entry 3500041

Structure parameters

• Common name: 1-Bromomethyl-3-nitrobenzene
• Chemical name: Benzene, 1-(bromomethyl)-3-?nitro-
• Formula: C7 H6 Br N O2
• Calculated formula: C7 H6 Br N O2
• SMILES: BrCc1cc(N(=O)=O)ccc1
• Title of publication: 2-Naphthylsulfonyl chloride
• Authors of publication: Thierry Maris
• Journal of publication: Personal communication to COD
• Year of publication: 2016
• a: 12.1448 ± 0.0015 Å
• b: 4.4764 ± 0.0006 Å
• c: 15.0812 ± 0.0019 Å
• α: 90°
• β: 112.566 ± 0.005°
• γ: 90°
• Cell volume: 757.12 ± 0.17 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0422
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.1015
• Weighted residual factors for all reflections included in the refinement: 0.105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.125
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes