Information card for entry 2011975

Structure parameters

• Chemical name: Methyl 2,4-dinitrobenzenesulfenate
• Formula: C7 H6 N2 O5 S
• Calculated formula: C7 H6 N2 O5 S
• SMILES: c1(SOC)c(N(=O)=O)cc(N(=O)=O)cc1
• Title of publication: Soft C—H···O hydrogen bonds in methyl 2,4-dinitrobenzenesulfenate: sheets built from <i>R</i>~<b>2~</b>^<b>2^</b>(10) and <i>R</i>~<b>6~</b>^<b>6^</b>(42) rings
• Authors of publication: Cannon, Debbie; Low, John N.; McWilliam, Susan A.; Skakle, Janet M. S.; Wardell, James L.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 5
• Pages of publication: 600 - 603
• a: 4.0413 ± 0.0002 Å
• b: 16.6702 ± 0.001 Å
• c: 14.0749 ± 0.0008 Å
• α: 90°
• β: 97.183 ± 0.001°
• γ: 90°
• Cell volume: 940.77 ± 0.09 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.087
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for all reflections included in the refinement: 0.141
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes