Information card for entry 8104991

Structure parameters

• Formula: C6 H2 Br2 N2 Se
• Calculated formula: C6 H2 Br2 N2 Se
• SMILES: Brc1c2n[se]nc2c(Br)cc1
• Title of publication: Chalcogen bonds in the crystal structure of 4,7-dibromo-2,1,3-benzoselenadiazole, C6H2Br2N2Se
• Authors of publication: Wang, Weizhou
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2022
• Journal volume: 237
• Journal issue: 1
• Pages of publication: 169 - 171
• a: 7.7277 ± 0.0004 Å
• b: 19.636 ± 0.0006 Å
• c: 10.8656 ± 0.0005 Å
• α: 90°
• β: 102.124 ± 0.004°
• γ: 90°
• Cell volume: 1611.98 ± 0.12 ų
• Cell temperature: 290 K
• Ambient diffraction temperature: 290 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: 0.0886
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1008
• Weighted residual factors for all reflections included in the refinement: 0.1175
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No