Information card for entry 2212741

Structure parameters

• Chemical name: 3,4:12,13-Dibenzo-5,8,11-trioxo-1,15,18-triazonia-3,12-cycloeicosadiene tribromide
• Formula: C22 H34 Br3 N3 O3
• Calculated formula: C22 H34 Br3 N3 O3
• SMILES: [Br-].[Br-].[Br-].O1c2ccccc2C[NH2+]CC[NH2+]CC[NH2+]Cc2ccccc2OCCOCC1
• Title of publication: 3,4:12,13-Dibenzo-5,8,11-trioxo-1,15,18-triazonia-3,12-cycloeicosadiene tribromide
• Authors of publication: Yan Wang; Gang Liu; Ling Xie; Ji-De Wang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 3
• Pages of publication: o1383 - o1384
• a: 10.051 ± 0.002 Å
• b: 19.697 ± 0.004 Å
• c: 12.75 ± 0.003 Å
• α: 90°
• β: 90.7 ± 0.03°
• γ: 90°
• Cell volume: 2524 ± 0.9 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.037
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes