Information card for entry 2243769

Structure parameters

• Chemical name: 5'-(2,4-Dichlorophenoxy)-3'-methyl-1'-phenyl-5-(thiophen-2-yl)-3,4-dihydro-1'<i>H</i>,2<i>H</i>-3,4'-bipyrazole-2-carbothioamide hemihydrate
• Formula: C48 H40 Cl4 N10 O3 S4
• Calculated formula: C48 H40 Cl4 N10 O3 S4
• Title of publication: Reduced 3,4'-bipyrazoles carrying thiophene and thiazole substituents: structures of two intermediates and two products
• Authors of publication: Harish Chinthal, Chayanna; Yathirajan, Hemmige S.; Manju, Nagaraja; Kalluraya, Balakrishna; Foro, Sabine; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 4
• Pages of publication: 335 - 340
• a: 15.037 ± 0.001 Å
• b: 8.4266 ± 0.0006 Å
• c: 19.471 ± 0.001 Å
• α: 90°
• β: 96.246 ± 0.006°
• γ: 90°
• Cell volume: 2452.5 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.1008
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.0832
• Weighted residual factors for all reflections included in the refinement: 0.0965
• Goodness-of-fit parameter for all reflections included in the refinement: 0.979
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes