Information card for entry 1573321

Structure parameters

• Chemical name: 5-Methyl-1<i>H</i>-pyrazol-3-yl 4-nitrobenzenesulfonate
• Formula: C10 H9 N3 O5 S
• Calculated formula: C10 H9 N3 O5 S
• Authors of publication: Vinaya,; Yakuth, Syida A.; Mohan Kumar, Thaluru M.; Bhaskar, Besagarahally L.; Divakara, Thayamma R.; Yathirajan, Hemmige S.; Basavaraju, Yeriyur B.; Parkin, Sean
• Year of publication: 2024
• a: 7.0823 ± 0.0003 Å
• b: 11.7865 ± 0.0006 Å
• c: 15.8999 ± 0.0008 Å
• α: 68.34 ± 0.001°
• β: 81.516 ± 0.002°
• γ: 76.435 ± 0.002°
• Cell volume: 1196.39 ± 0.1 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0316
• Residual factor for significantly intense reflections: 0.0269
• Weighted residual factors for significantly intense reflections: 0.064
• Weighted residual factors for all reflections included in the refinement: 0.0666
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No