Information card for entry 2218174

Structure parameters

• Chemical name: 2,4-Dinitro-1-naphthyl 4-toluenesulfonate
• Formula: C17 H12 N2 O7 S
• Calculated formula: C17 H12 N2 O7 S
• SMILES: S(=O)(=O)(c1ccc(cc1)C)Oc1c(N(=O)=O)cc(N(=O)=O)c2c1cccc2
• Title of publication: 2,4-Dinitro-1-naphthyl 4-toluenesulfonate
• Authors of publication: Ramachandran, G.; Kanakam, Charles Christopher; Manivannan, V.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 5
• Pages of publication: o873
• a: 13.071 ± 0.002 Å
• b: 7.866 ± 0.0013 Å
• c: 16.595 ± 0.003 Å
• α: 90°
• β: 90.757 ± 0.003°
• γ: 90°
• Cell volume: 1706.1 ± 0.5 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0661
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.0958
• Weighted residual factors for all reflections included in the refinement: 0.1043
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes