Information card for entry 4076148

Structure parameters

• Formula: C14 H38 B9 N O Si Zr
• Calculated formula: C14 H38 B9 N O Si Zr
• SMILES: [Zr]123456([N](CC[C]7891[CH]1%102[BH]2%114[BH]4%125[BH]567[BH]67%12[BH]%12%114[BH]4%102[BH]281[BH]956[BH]7%1242)(C3)C)([O]1CCCC1)C[Si](C)(C)C
• Title of publication: Highly Electrophilic Half-Sandwich Group 4 Metallacarborane Alkyls. C−H/C−O Activation and Alkyne Insertion Reactions at Neutral Metal Complexes
• Authors of publication: Cheung, Mak-Shuen; Chan, Hoi-Shan; Xie, Zuowei
• Journal of publication: Organometallics
• Year of publication: 2005
• Journal volume: 24
• Journal issue: 22
• Pages of publication: 5217
• a: 27.357 ± 0.0018 Å
• b: 10.728 ± 0.0007 Å
• c: 18.6134 ± 0.0012 Å
• α: 90°
• β: 95.842 ± 0.001°
• γ: 90°
• Cell volume: 5434.4 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.085
• Residual factor for significantly intense reflections: 0.0674
• Weighted residual factors for significantly intense reflections: 0.2041
• Weighted residual factors for all reflections included in the refinement: 0.2207
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No