Information card for entry 2214194

Structure parameters

• Chemical name: S-quinolin-2-ylmethyldithiocarbazate
• Formula: C11 H11 N3 S2
• Calculated formula: C11 H11 N3 S2
• SMILES: c12c(ccc(n1)CSC(=S)NN)cccc2
• Title of publication: <i>S</i>-Quinolin-2-ylmethyldithiocarbazate
• Authors of publication: How, Fiona N.-F.; Watkin, David J.; Crouse, Karen A.; M. Ibrahim M. Tahir
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 7
• Pages of publication: o3137 - o3138
• a: 11.0514 ± 0.0002 Å
• b: 10.062 ± 0.0002 Å
• c: 11.278 ± 0.0002 Å
• α: 90°
• β: 113.261 ± 0.0011°
• γ: 90°
• Cell volume: 1152.17 ± 0.04 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0375
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for all reflections: 0.0788
• Weighted residual factors for significantly intense reflections: 0.0788
• Weighted residual factors for all reflections included in the refinement: 0.0788
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9705
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes