Information card for entry 8104855

Structure parameters

• Common name: <i>para</i>-nitrobenzylbromide
• Chemical name: <i>para</i>-nitrobenzylbromide
• Formula: C7 H6 Br N O2
• Calculated formula: C7 H6 Br N O2
• Title of publication: The crystal structure of para-nitrobenzylbromide, C7H6BrNO2 – A second polymorph and correction of 3D coordinates
• Authors of publication: Hosten, Eric C.; Betz, Richard
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2021
• Journal volume: 236
• Journal issue: 2
• Pages of publication: 443 - 445
• a: 4.7019 ± 0.0006 Å
• b: 6.47 ± 0.0009 Å
• c: 25.283 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 769.14 ± 0.19 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0382
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0649
• Weighted residual factors for all reflections included in the refinement: 0.0671
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No