Information card for entry 2201135

Structure parameters

• Common name: C12 H9 N2 Br
• Chemical name: 5-benzo[c]1,5-naphthyridinium bromide
• Formula: C12 H9 Br N2
• Calculated formula: C12 H9 Br N2
• SMILES: c12cccnc1c1ccccc1c[nH+]2.[Br-]
• Title of publication: 5-Benzo[<i>c</i>]-1,5-naphthyridinium bromide
• Authors of publication: Marciniak, Bernard; Pavlyuk, Volodymyr; Deska, Malgorzata
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 5
• Pages of publication: o487 - o488
• a: 11.401 ± 0.002 Å
• b: 9.605 ± 0.002 Å
• c: 5.142 ± 0.001 Å
• α: 80.03 ± 0.03°
• β: 79.23 ± 0.03°
• γ: 76.63 ± 0.03°
• Cell volume: 533.2 ± 0.2 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: 0.0348
• Residual factor for significantly intense reflections: 0.0251
• Weighted residual factors for significantly intense reflections: 0.1026
• Weighted residual factors for all reflections included in the refinement: 0.1108
• Goodness-of-fit parameter for all reflections included in the refinement: 0.804
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes