Information card for entry 2240296

Structure parameters

• Chemical name: 2-Azaniumyl-3-bromo-6-oxo-5,6-dihydropyrido[1,2-<i>a</i>]quinoxalin-11-ium dibromide
• Formula: C12 H10 Br3 N3 O
• Calculated formula: C12 H10 Br3 N3 O
• SMILES: c1cccc2C(=O)Nc3cc(c(cc3[n+]12)[NH3+])Br.[Br-].[Br-]
• Title of publication: Crystal structure of 2-azaniumyl-3-bromo-6-oxo-5,6-dihydropyrido[1,2-<i>a</i>]quinoxalin-11-ium dibromide
• Authors of publication: Faizi, Md. Serajul Haque; Sharkina, Natalia O.; Iskenderov, Turganbay S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 1
• Pages of publication: o17 - o18
• a: 5.6782 ± 0.0002 Å
• b: 11.9822 ± 0.0004 Å
• c: 20.2528 ± 0.0007 Å
• α: 90°
• β: 90.891 ± 0.002°
• γ: 90°
• Cell volume: 1377.78 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0621
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1248
• Weighted residual factors for all reflections included in the refinement: 0.1295
• Goodness-of-fit parameter for all reflections included in the refinement: 0.968
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes