Information card for entry 4076150

Structure parameters

• Formula: C24 H36 B9 Hf N O
• Calculated formula: C24 H36 B9 Hf N O
• SMILES: [Hf]1234567([N](CC[C]89%101[CH]1%112[BH]2%125[BH]5%136[BH]678[BH]78%13[BH]%13%125[BH]5%112[BH]291[BH]%1067[BH]8%1352)(CC(=[C]4c1ccccc1)c1ccccc1)C3)[O]1CCCC1
• 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: 9.6477 ± 0.0004 Å
• b: 12.7027 ± 0.0005 Å
• c: 24.763 ± 0.0009 Å
• α: 90°
• β: 98.534 ± 0.001°
• γ: 90°
• Cell volume: 3001.2 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0634
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1608
• Weighted residual factors for all reflections included in the refinement: 0.1724
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No