Information card for entry 2234228

Structure parameters

• Chemical name: 1-(4-Methylphenyl)-3-phenyl-1<i>H</i>-pyrazol-5-yl 4-nitrobenzenesulfonate
• Formula: C22 H17 N3 O5 S
• Calculated formula: C22 H17 N3 O5 S
• SMILES: S(=O)(=O)(Oc1n(nc(c1)c1ccccc1)c1ccc(cc1)C)c1ccc(N(=O)=O)cc1
• Title of publication: 1-(4-Methylphenyl)-3-phenyl-1<i>H</i>-pyrazol-5-yl 4-nitrobenzenesulfonate
• Authors of publication: Wardell, Solange M. S. V.; Tiekink, Edward R. T.; Wardell, James L.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: o1086 - o1087
• a: 13.5339 ± 0.0012 Å
• b: 10.4827 ± 0.001 Å
• c: 14.9303 ± 0.0013 Å
• α: 90°
• β: 111.975 ± 0.003°
• γ: 90°
• Cell volume: 1964.3 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0796
• Residual factor for significantly intense reflections: 0.0686
• Weighted residual factors for significantly intense reflections: 0.1698
• Weighted residual factors for all reflections included in the refinement: 0.1788
• Goodness-of-fit parameter for all reflections included in the refinement: 1.191
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes