Information card for entry 2230012

Structure parameters

• Chemical name: (2<i>E</i>)-2-[2-(Cyclohexylcarbamothioyl)hydrazinylidene]propanoic acid
• Formula: C10 H17 N3 O2 S
• Calculated formula: C10 H17 N3 O2 S
• SMILES: S=C(N/N=C(C(=O)O)\C)NC1CCCCC1
• Title of publication: (2<i>E</i>)-2-[2-(Cyclohexylcarbamothioyl)hydrazinylidene]propanoic acid
• Authors of publication: Affan, Md. Abu; Salam, Md. Abdus; Ahmad, Fasihuddin B.; Ng, Seik Weng; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 5
• Pages of publication: o1193
• a: 8.9204 ± 0.0002 Å
• b: 6.035 ± 0.0002 Å
• c: 22.475 ± 0.0006 Å
• α: 90°
• β: 90.051 ± 0.003°
• γ: 90°
• Cell volume: 1209.93 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0525
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.1209
• Weighted residual factors for all reflections included in the refinement: 0.1434
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes