Information card for entry 8106564

Structure parameters

• Formula: C18 H20 F N3 S
• Calculated formula: C18 H20 F N3 S
• SMILES: S=C1NN=C(N1c1ccc(F)cc1)C12CC3CC(C1)CC(C3)C2
• Title of publication: Crystal structure of 3-(adamantan-1-yl)-4-(4-fluorophenyl)-1H-1,2,4-triazole-5(4H)-thione, C18H20FN3S
• Authors of publication: Al-Shehri, Mona M.; Elsaman, Tilal; Al-Abdullah, Ebtehal S.; Ghabbour, Hazem A.; El-Emam, Ali A.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2017
• Journal volume: 232
• Journal issue: 3
• Pages of publication: 443 - 445
• a: 7.3884 ± 0.0004 Å
• b: 10.0741 ± 0.0006 Å
• c: 12.6533 ± 0.0008 Å
• α: 69.209 ± 0.002°
• β: 73.778 ± 0.002°
• γ: 72.638 ± 0.002°
• Cell volume: 824.33 ± 0.09 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0739
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1181
• Weighted residual factors for all reflections included in the refinement: 0.1351
• 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