Information card for entry 2235397

Structure parameters

• Chemical name: Phenazin-5-ium bromide
• Formula: C12 H9 Br N2
• Calculated formula: C12 H9 Br N2
• SMILES: [Br-].c1cccc2c1nc1ccccc1[nH+]2
• Title of publication: Phenazin-5-ium bromide
• Authors of publication: Zhang, Gong-Xiao; Li, Ping; Dong, Jian; Chen, Hong-Yu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 7
• Pages of publication: o2204
• a: 5.639 ± 0.005 Å
• b: 7.958 ± 0.005 Å
• c: 12.149 ± 0.005 Å
• α: 73.284 ± 0.005°
• β: 86.896 ± 0.005°
• γ: 88.36 ± 0.005°
• Cell volume: 521.3 ± 0.6 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: 0.0435
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.1012
• Weighted residual factors for all reflections included in the refinement: 0.1048
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes