Information card for entry 4082014

Structure parameters

• Formula: C13 H22 B Cl2 N2 Sc
• Calculated formula: C13 H22 B Cl2 N2 Sc
• SMILES: [Sc]123456(Cl)(Cl)N(C(=[N]([B]71=[CH]6[CH]5=[CH]4[CH]3=[CH]27)C(C)C)C)C(C)C
• Title of publication: Synthesis and Catalytic Activity of Amido-Boratabenzene Complexes of Rare-Earth Metals and Zirconium and Chromium
• Authors of publication: Wang, Xiufang; Peng, Weijie; Cui, Peng; Leng, Xuebing; Xia, Wei; Chen, Yaofeng
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 21
• Pages of publication: 6166
• a: 16.8816 ± 0.0008 Å
• b: 16.8816 ± 0.0008 Å
• c: 23.874 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6803.8 ± 0.5 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 6
• Space group number: 110
• Hermann-Mauguin space group symbol: I 41 c d
• Hall space group symbol: I 4bw -2c
• Residual factor for all reflections: 0.0253
• Residual factor for significantly intense reflections: 0.0216
• Weighted residual factors for significantly intense reflections: 0.0526
• Weighted residual factors for all reflections included in the refinement: 0.0547
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No