Information card for entry 7220571

Structure parameters

• Formula: C11 H18 N2 S2
• Calculated formula: C11 H18 N2 S2
• SMILES: [S-]C(=S)Cc1n(cc[n+]1C(C)C)C(C)C
• Title of publication: CO2, COS and CS2 Adducts of N-Heterocyclic Olefin and Their Application as Organocatalysts for Carbon Dioxide Fixation
• Authors of publication: Wang, Yan-Bo; Sun, Dong-Sheng; Zhou, Hui; Zhang, Wen-Zhen; Lu, Xiao-Bing
• Journal of publication: Green Chem.
• Year of publication: 2015
• a: 7.9953 ± 0.0012 Å
• b: 15.115 ± 0.002 Å
• c: 11.4875 ± 0.0017 Å
• α: 90°
• β: 107.186 ± 0.005°
• γ: 90°
• Cell volume: 1326.3 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.0695
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1201
• Weighted residual factors for all reflections included in the refinement: 0.1329
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No