Information card for entry 7029238

Structure parameters

• Formula: C11 H18 N2 O S2
• Calculated formula: C11 H18 N2 O S2
• SMILES: [S-]C(=S)c1n(CC(O)(C)C)cc[n+]1C(C)C
• Title of publication: Activation of carbon dioxide and carbon disulfide by a scandium N-heterocyclic carbene complex.
• Authors of publication: Arnold, Polly L.; Marr, Isobel A.; Zlatogorsky, Sergey; Bellabarba, Ronan; Tooze, Robert P.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 1
• Pages of publication: 34 - 37
• a: 8.4671 ± 0.0005 Å
• b: 11.5196 ± 0.0007 Å
• c: 14.1073 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1375.99 ± 0.14 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0628
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1123
• Weighted residual factors for all reflections included in the refinement: 0.1154
• Goodness-of-fit parameter for all reflections included in the refinement: 1.161
• Diffraction radiation wavelength: 0.7108 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No