Information card for entry 8103024

Structure parameters

• Formula: C5 H4 Br N O3
• Calculated formula: C5 H4 Br N O3
• SMILES: BrCc1oc(N(=O)=O)cc1
• Title of publication: Crystal structure of 2-bromomethyl-5-nitrofuran, C5H4BrNO3
• Authors of publication: Yue Wang; Nan Zhang; Ru-Ji Wang; Chun-Yan Tan; Yu-Yang Jiang
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2009
• Journal volume: 224
• Journal issue: 1
• Pages of publication: 161
• a: 7.637 ± 0.003 Å
• b: 15.95 ± 0.003 Å
• c: 5.545 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 675.4 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1028
• Residual factor for significantly intense reflections: 0.0681
• Weighted residual factors for significantly intense reflections: 0.1438
• Weighted residual factors for all reflections included in the refinement: 0.1691
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No