Information card for entry 2007452

Structure parameters

• Formula: C18 H12 N2 O10 S2
• Calculated formula: C18 H12 N2 O10 S2
• SMILES: C(#CCOS(=O)(=O)c1ccc(cc1)N(=O)=O)C#CCOS(=O)(=O)c1ccc(cc1)N(=O)=O
• Title of publication: Monomeric pNBS: Bis(<i>p</i>-nitrobenzenesulfonate) of 2,4-Hexadiyne
• Authors of publication: Bertault, Marcel; Even, Jacky; Toupet, Loic
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 7
• Pages of publication: 1028 - 1030
• a: 10.51 ± 0.003 Å
• b: 10.288 ± 0.004 Å
• c: 10.227 ± 0.003 Å
• α: 90°
• β: 117.6 ± 0.02°
• γ: 90°
• Cell volume: 980 ± 0.6 ų
• Cell temperature: 294 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: 0.0998
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for all reflections: 0.0954
• Weighted residual factors for significantly intense reflections: 0.077
• Goodness-of-fit parameter for all reflections: 1.001
• Goodness-of-fit parameter for significantly intense reflections: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No