Information card for entry 2234012

Structure parameters

• Common name: bifurazano[3,4-<i>b</i>:3',4'-<i>f</i>]furoxano[3'',4''- <i>d</i>]oxacyclohetpatriene
• Chemical name: 4,9,12,15-Tetraoxa-3,5,8,10,14,16- hexaazatetracyclo[11.3.0.0^2,6^.0^7,11^]hexadeca- 1(16),2,5,7,10,13-hexaen-3-ium-3-olate monohydrate
• Formula: C6 H2 N6 O6
• Calculated formula: C6 H2 N6 O6
• SMILES: c12c(c3c(c4c(non4)O2)n(on3)=O)non1.O
• Title of publication: 4,9,12,15-Tetraoxa-3,5,8,10,14,16-hexaazatetracyclo[11.3.0.0^2,6^.0^7,11^]hexadeca-1(16),2,5,7,10,13-hexaen-3-ium-3-olate monohydrate
• Authors of publication: Zhou, Yan-Shui; Wang, Bo-Zhou; Xu, Kang-Zhen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 3
• Pages of publication: o869
• a: 9.324 ± 0.004 Å
• b: 9.727 ± 0.004 Å
• c: 10.391 ± 0.004 Å
• α: 90°
• β: 106.305 ± 0.006°
• γ: 90°
• Cell volume: 904.5 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.0442
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0913
• Weighted residual factors for all reflections included in the refinement: 0.0972
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes