Information card for entry 7225492

Structure parameters

• Formula: C9 H7 Br N4 O
• Calculated formula: C9 H7 Br N4 O
• SMILES: n1ncn(c1)/N=C/c1c(ccc(c1)Br)O
• Title of publication: 1,2,4-Triazole-based molecular switches: crystal structures, Hirshfeld surface analysis and optical properties
• Authors of publication: Safin, Damir A.; Robeyns, Koen; Garcia, Yann
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 38
• Pages of publication: 7284
• a: 13.4933 ± 0.0016 Å
• b: 10.4263 ± 0.0013 Å
• c: 7.2548 ± 0.0013 Å
• α: 90°
• β: 93.731 ± 0.013°
• γ: 90°
• Cell volume: 1018.5 ± 0.3 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 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: 0.0704
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.1464
• Weighted residual factors for all reflections included in the refinement: 0.1573
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No