Information card for entry 1546746

Structure parameters

• Formula: C12 H18 Cl O2 Sc
• Calculated formula: C12 H18 Cl O2 Sc
• SMILES: [Sc]12345678(Cl)([O](C)CC[O]1C)[CH]1=[CH]2[CH]3=[CH]4[CH]5=[CH]6[CH]7=[CH]81
• 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: 7.0301 ± 0.0003 Å
• b: 10.1171 ± 0.0005 Å
• c: 9.2007 ± 0.0004 Å
• α: 90°
• β: 101.433 ± 0.004°
• γ: 90°
• Cell volume: 641.41 ± 0.05 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0407
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.1167
• Weighted residual factors for all reflections included in the refinement: 0.1173
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No