Information card for entry 8105159

Structure parameters

• Formula: C7 H6 Br N5
• Calculated formula: C7 H6 Br N5
• SMILES: Brc1cnc(cc1)c1nn(C)nn1
• Title of publication: The crystal structure of 5-bromo-2-(2-methyl-2H-tetrazol-5-yl)pyridine, C7H6BrN5
• Authors of publication: Mou, Xiao-Dong; Xu, Yang-Rong; Liu, Li; Zhang, Xiao-Fan; Meng, Qing-Guo
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2020
• Journal volume: 235
• Journal issue: 3
• Pages of publication: 521 - 522
• a: 8.3319 ± 0.0004 Å
• b: 10.0666 ± 0.0005 Å
• c: 11.4042 ± 0.0006 Å
• α: 107.213 ± 0.005°
• β: 99.394 ± 0.004°
• γ: 95.54 ± 0.004°
• Cell volume: 890.71 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0873
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.0825
• Weighted residual factors for all reflections included in the refinement: 0.0972
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No