Information card for entry 2220096

Structure parameters

• Chemical name: 4,4',6,6'-Tetrabromo-2,2'-(2,8-diazonia-5-azanona-1,8-diene-1,9-diyl)diphenolate
• Formula: C18 H17 Br4 N3 O2
• Calculated formula: C18 H17 Br4 N3 O2
• SMILES: BrC1=C/C(=C/NCCNCCN/C=C2/C=C(Br)C=C(C2=O)Br)C(=O)C(=C1)Br
• Title of publication: 4,4',6,6'-Tetrabromo-2,2'-(2,8-diazonia-5-azanona-1,8-diene-1,9-diyl)diphenolate
• Authors of publication: Chen, Zhu-Jun; Lei, Ke-Wei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 12
• Pages of publication: o2450
• a: 9.4506 ± 0.0011 Å
• b: 9.1242 ± 0.0011 Å
• c: 23.618 ± 0.003 Å
• α: 90°
• β: 94.774 ± 0.002°
• γ: 90°
• Cell volume: 2029.5 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0529
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.089
• Weighted residual factors for all reflections included in the refinement: 0.0954
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes