Information card for entry 4082018

Structure parameters

• Formula: C20 H30 B Cl3 N2 Zr
• Calculated formula: C20 H30 B Cl3 N2 Zr
• SMILES: [Zr]123456(Cl)(Cl)(Cl)N(C(=[N]([B]71=[CH]2[CH]3=[CH]4[CH]5=[CH]67)C(C)C)C)C(C)C.Cc1ccccc1
• 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: 9.9004 ± 0.0017 Å
• b: 13.29 ± 0.002 Å
• c: 17.87 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2351.3 ± 0.7 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 6
• 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: 0.0505
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0939
• Weighted residual factors for all reflections included in the refinement: 0.1
• 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