Information card for entry 4070897

Structure parameters

• Formula: C40 H76 B18 Hf2 N2 O6
• Calculated formula: C40 H76 B18 Hf2 N2 O6
• SMILES: [BH]1234[BH]567[BH]89([BH]%10%116[BH]625[BH]251[BH]1%12%13[C]8([CH]321)([BH]9%10%12[BH]%1165%13)C1=CCc2c1cccc2)[Hf]1247(N(C)C)[O](CC[O]1C)[Hf]134([BH]567[BH]891[BH]1%103[BH]3%119[BH]968[BH]685[BH]5%12%13[C]1([CH]765)([BH]%103%12[BH]%1198%13)C1=CCc3c1cccc3)(N(C)C)[O]2CC[O]4C.O1CCCC1.O1CCCC1
• Title of publication: Synthesis, Structural Characterization, and Reactivity of Group 4 Metal Complexes Derived from 1-Indenyl-1,2-carborane
• Authors of publication: Shen, Hao; Chan, Hoi-Shan; Xie, Zuowei
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 6
• Pages of publication: 1157
• a: 9.4478 ± 0.0011 Å
• b: 14.7429 ± 0.0018 Å
• c: 18.82 ± 0.002 Å
• α: 90°
• β: 97.712 ± 0.002°
• γ: 90°
• Cell volume: 2597.7 ± 0.5 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: 0.0643
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0715
• Weighted residual factors for all reflections included in the refinement: 0.0902
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No