Information card for entry 1546744

Structure parameters

• Formula: C11 H22 Cl2 N O2 S2 Sc
• Calculated formula: C11 H22 Cl2 N O2 S2 Sc
• SMILES: [Sc]1([S]=C(S1)N(C)C)(Cl)(Cl)([O]1CCCC1)[O]1CCCC1
• Title of publication: Formation and Ligand-Based Reductivity of Bridged Bis-alkylidene Scandium(III) Complexes
• Authors of publication: Ma, Wangyang; yu, chao; Chi, Yue; Chen, Tianyang; Wang, Lianjun; Yin, Jianhao; Wei, Baosheng; Xu, Ling; Zhang, Wen-Xiong; Xi, Zhenfeng
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• a: 7.6252 ± 0.0003 Å
• b: 17.9614 ± 0.0005 Å
• c: 12.5733 ± 0.0004 Å
• α: 90°
• β: 101.302 ± 0.003°
• γ: 90°
• Cell volume: 1688.64 ± 0.1 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 7
• 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: 0.0333
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for significantly intense reflections: 0.0597
• Weighted residual factors for all reflections included in the refinement: 0.0649
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No