Information card for entry 2243548

Structure parameters

• Chemical name: 4,15-Dimethyl-7,12-diazoniatricyclo[10.4.0.0^2,7^]hexadeca-1(12),2,4,6,13,15-hexaene dibromide monohydrate
• Formula: C16 H22 Br2 N2 O
• Calculated formula: C16 H22 Br2 N2 O
• SMILES: [Br-].[Br-].[n+]12ccc(cc1c1[n+](ccc(c1)C)CCCC2)C.O
• Title of publication: 4,15-Dimethyl-7,12-diazoniatricyclo[10.4.0.0^2,7^]hexadeca-1(12),2,4,6,13,15-hexaene dibromide monohydrate
• Authors of publication: Behrman, Edward J.; Hansen, Alexandar L.; Yuan, Chunhua; Parkin, Sean
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 9
• Pages of publication: 1467 - 1471
• a: 7.6402 ± 0.0002 Å
• b: 13.7578 ± 0.0003 Å
• c: 16.7691 ± 0.0003 Å
• α: 90°
• β: 101.162 ± 0.001°
• γ: 90°
• Cell volume: 1729.3 ± 0.07 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0256
• Residual factor for significantly intense reflections: 0.0197
• Weighted residual factors for significantly intense reflections: 0.0412
• Weighted residual factors for all reflections included in the refinement: 0.0431
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes