Information card for entry 4071567

Structure parameters

• Formula: C38 H76 B9 Na3 O7
• Calculated formula: C38 H76 B9 Na3 O7
• SMILES: [Na]([O]1CCCC1)([O]1CCCC1)[O]1CCCC1.[Na]([O]1CCCC1)[O]1(CCCC1)[Na][O]1CCCC1.[C]123(C(C)(C)[c-]4cccc4)[C]45[BH]67[BH]89[BH]%101[BH]1%118[BH]879[BH]746[BH]435[BH]2%101[BH]%11874.O1CCCC1
• Title of publication: Synthesis, Structural Characterization, and Reactivity of Group 4 Metallacarboranes Containing the Ligand [Me2C(C5H4)(C2B9H10)]3−
• Authors of publication: Wang, Yaorong; Liu, Dongmei; Chan, Hoi-Shan; Xie, Zuowei
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 12
• Pages of publication: 2825
• a: 11.221 ± 0.002 Å
• b: 14.459 ± 0.003 Å
• c: 33.118 ± 0.007 Å
• α: 87.401 ± 0.006°
• β: 87.563 ± 0.005°
• γ: 67.18 ± 0.004°
• Cell volume: 4945.7 ± 1.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2217
• Residual factor for significantly intense reflections: 0.0928
• Weighted residual factors for significantly intense reflections: 0.2513
• Weighted residual factors for all reflections included in the refinement: 0.3107
• Goodness-of-fit parameter for all reflections included in the refinement: 0.819
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No