Information card for entry 2204408

Structure parameters

• Chemical name: Bis(4-formyl-3-methyl-1-phenyl-1H-pyrazol-5-yl) sulfide
• Formula: C22 H18 N4 O2 S
• Calculated formula: C22 H18 N4 O2 S
• SMILES: S(c1n(nc(c1C=O)C)c1ccccc1)c1n(nc(c1C=O)C)c1ccccc1
• Title of publication: Bis(4-formyl-3-methyl-1-phenyl-1<i>H</i>-pyrazol-5-yl) sulfide
• Authors of publication: Li-Min Yang; Hong-Qing Wang; Zhao-Jie Liu; Hai-Bin Song
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 10
• Pages of publication: o1898 - o1899
• a: 13.853 ± 0.004 Å
• b: 6.918 ± 0.002 Å
• c: 20.723 ± 0.006 Å
• α: 90°
• β: 99.855 ± 0.005°
• γ: 90°
• Cell volume: 1956.7 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0654
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0931
• Weighted residual factors for all reflections included in the refinement: 0.1033
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes