Information card for entry 2201116

Structure parameters

• Chemical name: S-methyl trans-cis-β-N-(2-hydroxynaphthyl)methylenedithiocarbazate
• Formula: C13 H12 N2 O S2
• Calculated formula: C13 H12 N2 O S2
• SMILES: S(C(=S)N/N=C/c1c(O)ccc2ccccc12)C
• Title of publication: <i>S</i>-Methyl <i>trans</i>-<i>cis</i>-β-<i>N</i>-(2-hydroxynaphthyl)methylenedithiocarbazate
• Authors of publication: Gomathy Sethuraman; Bohari M Yamin; Mustaffa Samsudin; Anwar Usman; Ibrahim Abdul Razak; Hoong-Kun Fun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 6
• Pages of publication: o649 - o651
• a: 5.1608 ± 0.0001 Å
• b: 9.4909 ± 0.0002 Å
• c: 25.8492 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1266.11 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0899
• Residual factor for significantly intense reflections: 0.0681
• Weighted residual factors for significantly intense reflections: 0.1513
• Weighted residual factors for all reflections included in the refinement: 0.1598
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes