Information card for entry 2219117

Structure parameters

• Chemical name: 3,5-Dinitrobenzyl methanesulfonate
• Formula: C8 H8 N2 O7 S
• Calculated formula: C8 H8 N2 O7 S
• SMILES: S(=O)(=O)(OCc1cc(N(=O)=O)cc(N(=O)=O)c1)C
• Title of publication: 3,5-Dinitrobenzyl methanesulfonate
• Authors of publication: Khan, Gul S.; Clark, George R.; Barker, David
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 8
• Pages of publication: o1470
• a: 9.3549 ± 0.0005 Å
• b: 8.7552 ± 0.0005 Å
• c: 14.1526 ± 0.0008 Å
• α: 90°
• β: 107.43 ± 0.001°
• γ: 90°
• Cell volume: 1105.93 ± 0.11 ų
• Cell temperature: 89 ± 1 K
• Ambient diffraction temperature: 89 ± 1 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: 0.0383
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0851
• Weighted residual factors for all reflections included in the refinement: 0.0879
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes