Information card for entry 8105146

Structure parameters

• Formula: C27 H21 N5 O
• Calculated formula: C27 H21 N5 O
• SMILES: c1(ccccc1)C(=O)/C=C/c1cn(c2ccccc2)nc1c1c(C)n(c2ccccc2)nn1
• Title of publication: Crystal structure of (E)-3-(3-(5-methyl-1-phenyl-1H-1,2,3-triazol-4-yl)-1-phenyl-1H-pyrazol-4-yl)-1-phenylprop-2-en-1-one, C27H21N5O
• Authors of publication: Alotibi, Mohammed F.; Abdel-Wahab, Bakr F.; Yousif, Emad; Hegazy, Amany S.; Kariuki, Benson M.; El-Hiti, Gamal A.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2020
• Journal volume: 235
• Journal issue: 2
• Pages of publication: 479 - 481
• a: 8.1464 ± 0.0007 Å
• b: 10.3861 ± 0.0008 Å
• c: 13.2507 ± 0.0009 Å
• α: 84.898 ± 0.006°
• β: 89.413 ± 0.006°
• γ: 80.351 ± 0.007°
• Cell volume: 1100.88 ± 0.15 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1258
• Residual factor for significantly intense reflections: 0.0648
• Weighted residual factors for significantly intense reflections: 0.1334
• Weighted residual factors for all reflections included in the refinement: 0.1726
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No