Information card for entry 8106521

Structure parameters

• Formula: C23 H16 Cl N5 S
• Calculated formula: C23 H16 Cl N5 S
• SMILES: c1(ccccc1)Nc1nnc(c2cc(c3ccc(cc3)Cl)n(c3ccccc3)n2)s1
• Title of publication: Crystal structure of 5-(5-(4-chlorophenyl)-1-phenyl-1H-pyrazol-3-yl)-N-phenyl-1,3,4-thiadiazol-2-amine, C23H16ClN5S
• Authors of publication: El-Hiti, Gamal A.; Abdel-Wahab, Bakr F.; Hegazy, Amany S.; Kariuki, Benson M.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2017
• Journal volume: 232
• Journal issue: 2
• Pages of publication: 317 - 319
• a: 19.8348 ± 0.0009 Å
• b: 8.8376 ± 0.0003 Å
• c: 23.8486 ± 0.001 Å
• α: 90°
• β: 97.646 ± 0.004°
• γ: 90°
• Cell volume: 4143.3 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0841
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1078
• Weighted residual factors for all reflections included in the refinement: 0.1276
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No