Information card for entry 2241046

Structure parameters

• Chemical name: 2,4-Dinitrophenyl 4-methylbenzenesulfonate
• Formula: C13 H10 N2 O7 S
• Calculated formula: C13 H10 N2 O7 S
• SMILES: S(=O)(=O)(Oc1c(N(=O)=O)cc(N(=O)=O)cc1)c1ccc(C)cc1
• Title of publication: Crystal structure of 2,4-dinitrophenyl 4-methylbenzenesulfonate: a new polymorph
• Authors of publication: Cooley, Tyler A.; Riley, Sean; Biros, Shannon M.; Staples, Richard J.; Ngassa, Felix N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 9
• Pages of publication: 1085 - 1088
• a: 14.7716 ± 0.0012 Å
• b: 12.6403 ± 0.0011 Å
• c: 7.6734 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1432.8 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0404
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0826
• Weighted residual factors for all reflections included in the refinement: 0.0876
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes