Information card for entry 4071695

Structure parameters

• Formula: C33 H60 B10 N3 O3 P Zr
• Calculated formula: C33 H60 B10 N3 O3 P Zr
• SMILES: [Zr]1(N(C)C)(N(C)C)([O]=P(N(C(C)C)C(C)C)([C]2345[C]6781[BH]192[BH]2%103[BH]3%114[BH]456[BH]56%11[BH]%11%103[BH]392[BH]271[BH]845[BH]6%1132)C1c2ccccc2c2ccccc12)[O]1CCCC1.O1CCCC1
• Title of publication: Synthesis and Structural Characterization of Group 4 Metal Complexes Bearing Pentavalent Phosphorus-Bridged Ligands [(C13H8)(iPr2N)P(−O)(C2B10H10)]2−and [(C13H9)(iPr2N)P(O)(C2B9H10)]2−
• Authors of publication: Wang, Hong; Shen, Hao; Chan, Hoi-Shan; Xie, Zuowei
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 15
• Pages of publication: 3964
• a: 9.0355 ± 0.0006 Å
• b: 26.3259 ± 0.0017 Å
• c: 17.607 ± 0.0011 Å
• α: 90°
• β: 95.732 ± 0.002°
• γ: 90°
• Cell volume: 4167.2 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.1899
• Residual factor for significantly intense reflections: 0.0927
• Weighted residual factors for significantly intense reflections: 0.2313
• Weighted residual factors for all reflections included in the refinement: 0.3111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No