Information card for entry 2206018

Structure parameters

• Chemical name: 3-(5-Chloro-3-methyl-1-phenylpyrazol-4-yl)-1,5-di-2-thienylpentane-1,5-dione
• Formula: C23 H19 Cl N2 O2 S2
• Calculated formula: C23 H19 Cl N2 O2 S2
• SMILES: Cc1nn(c(c1C(CC(=O)c1cccs1)CC(=O)c1cccs1)Cl)c1ccccc1
• Title of publication: 3-(5-Chloro-3-methyl-1-phenylpyrazol-4-yl)-1,5-di-2-thienylpentane-1,5-dione: centrosymmetric dimers formed by C—H···π(thiophene) hydrogen bonds
• Authors of publication: Trilleras, Jorge; Quiroga, Jairo; Cobo, Justo; Low, John N.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 6
• Pages of publication: o1892 - o1894
• a: 14.6729 ± 0.0005 Å
• b: 17.8962 ± 0.0006 Å
• c: 16.2619 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4270.2 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0886
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1006
• Weighted residual factors for all reflections included in the refinement: 0.1172
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes