Information card for entry 8107581

Structure parameters

• Chemical name: (E)-2-((E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-ylidene)hydrazine-1-carbothioamide
• Formula: C14 H23 N3 S
• Calculated formula: C14 H23 N3 S
• SMILES: S=C(N)N/N=C(/C=C\C1=C(C)CCCC1(C)C)C
• Title of publication: (E)-2-((E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-ylidene)hydrazine-1-carbothioamide C14H23N3S1
• Authors of publication: Rong, Zeng; Cong, Huang; Yu-Fang, Wu; Da-Yong, Peng; Shang-Xing, Chen
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2023
• Journal volume: 238
• Journal issue: 5
• Pages of publication: 853 - 855
• a: 15.1642 ± 0.0008 Å
• b: 6.9215 ± 0.0003 Å
• c: 15.2182 ± 0.0007 Å
• α: 90°
• β: 112.675 ± 0.002°
• γ: 90°
• Cell volume: 1473.83 ± 0.12 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0541
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1161
• Weighted residual factors for all reflections included in the refinement: 0.124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No