Information card for entry 2103146

Structure parameters

• Chemical name: 5-bromobenzfurazan-1-oxide (high temperature polymorph)
• Formula: C6 H3 Br N2 O2
• Calculated formula: C6 H3 Br N2 O2
• Title of publication: 5-Chloro- and 5-bromobenzfurazan 1-oxide revisited
• Authors of publication: Pink, Maren; Britton, Doyle
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 1
• Pages of publication: 116 - 124
• a: 7.954 ± 0.004 Å
• b: 7.297 ± 0.003 Å
• c: 12.574 ± 0.006 Å
• α: 90°
• β: 90.124 ± 0.008°
• γ: 90°
• Cell volume: 729.8 ± 0.6 ų
• Cell temperature: 299 ± 1 K
• Ambient diffraction temperature: 299 ± 1 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: 0.0821
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for all reflections: 0.1391
• Weighted residual factors for significantly intense reflections: 0.1271
• Goodness-of-fit parameter for all reflections: 0.95
• Goodness-of-fit parameter for significantly intense reflections: 1.221
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes