Information card for entry 7009050

Structure parameters

• Formula: C12 H13 N2 S
• Calculated formula: C12 H13 N2 S
• SMILES: S=C1N(C=CN1)c1c(cc(cc1C)C)C
• Title of publication: The synthesis and structural characterization of bis(mercaptoimidazolyl)hydroborato complexes of lithium, thallium and zinc †
• Authors of publication: Kimblin, Clare; Bridgewater, Brian M.; Hascall, Tony; Parkin, Gerard
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2000
• Journal issue: 6
• Pages of publication: 891
• a: 7.5661 ± 0.0005 Å
• b: 20.7403 ± 0.0014 Å
• c: 7.3572 ± 0.0005 Å
• α: 90°
• β: 90 ± 0.001°
• γ: 90°
• Cell volume: 1154.52 ± 0.13 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.0456
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.1119
• Weighted residual factors for all reflections included in the refinement: 0.1162
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No