Information card for entry 2231890

Structure parameters

• Chemical name: 5,13-Disulfamoyl-1,9-diazatetracyclo[7.7.1.0^2,7^.0^10,15^]heptadeca- 2(7),3,5,10,12,14-hexaen-1-ium chloride
• Formula: C15 H17 Cl N4 O4 S2
• Calculated formula: C15 H17 Cl N4 O4 S2
• Title of publication: 5,13-Disulfamoyl-1,9-diazatetracyclo[7.7.1.0^2,7^.0^10,15^]heptadeca-2(7),3,5,10,12,14-hexaen-1-ium chloride
• Authors of publication: Xu, Yichao; Jin, Shouwen; Zhu, Jianlong; Liu, YingJia; Shi, ChuanChuan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 10
• Pages of publication: o2730
• a: 11.5247 ± 0.0011 Å
• b: 18.5693 ± 0.0016 Å
• c: 8.1489 ± 0.0007 Å
• α: 90°
• β: 109.177 ± 0.001°
• γ: 90°
• Cell volume: 1647.1 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• 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: 0.1049
• Residual factor for significantly intense reflections: 0.0679
• Weighted residual factors for significantly intense reflections: 0.1771
• Weighted residual factors for all reflections included in the refinement: 0.2193
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes