Information card for entry 8105506

Structure parameters

• Formula: C12 H17 N3 S
• Calculated formula: C12 H17 N3 S
• Title of publication: Crystal structure of 3-methyl-1-[(E)-(4-phenylbutan-2-ylidene)amino]thiourea, C12H17N3S
• Authors of publication: Tan, Ming Yueh; Kwong, Huey Chong; Crouse, Karen A.; Ravoof, Thahira B.S.A.; Tiekink, Edward R.T.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2020
• Journal volume: 235
• Journal issue: 6
• Pages of publication: 1503 - 1505
• a: 9.3084 ± 0.0019 Å
• b: 7.9523 ± 0.0016 Å
• c: 16.905 ± 0.003 Å
• α: 90°
• β: 92.26 ± 0.03°
• γ: 90°
• Cell volume: 1250.4 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0357
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0889
• Weighted residual factors for all reflections included in the refinement: 0.0914
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No