Information card for entry 2223890

Structure parameters

• Chemical name: 2-[(2-Carboxyphenyl)disulfanyl]benzoate (1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1<i>H</i>-pyrazol-4-yl)ammonium
• Formula: C25 H23 N3 O5 S2
• Calculated formula: C25 H23 N3 O5 S2
• SMILES: S(Sc1c(cccc1)C(=O)O)c1c(cccc1)C(=O)[O-].O=C1N(N(C(=C1[NH3+])C)C)c1ccccc1
• Title of publication: 2-[(2-Carboxyphenyl)disulfanyl]benzoate (1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1<i>H</i>-pyrazol-4-yl)ammonium
• Authors of publication: Huo, Jian-Zhong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 11
• Pages of publication: o2691 - o2692
• a: 9.661 ± 0.003 Å
• b: 10.283 ± 0.004 Å
• c: 13.829 ± 0.007 Å
• α: 99.872 ± 0.007°
• β: 91.929 ± 0.007°
• γ: 115.244 ± 0.005°
• Cell volume: 1215.4 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0426
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0936
• Weighted residual factors for all reflections included in the refinement: 0.1
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes