Information card for entry 4075304

Structure parameters

• Formula: C62 H114 B20 Na6 O10
• Calculated formula: C62 H114 B20 Na6 O10
• SMILES: [BH]12[BH]345[BH]678[BH]9([BH]%10%11[BH]%12%13[BH]%143([CH]24%12)[BH]2%10%13[BH]79%11[BH]58%142)[C]16[c-]1c2ccccc2cc1.[Na+].[Na+].O1CCCC1.O1CCCC1.O1CCCC1.O1CCCC1.C1CCCO1.[Na+]
• Title of publication: Synthesis and Structural Characterization of New Carboranyl-Indenyl Ligands and Their Lanthanide Complexes
• Authors of publication: Shen, Hao; Chan, Hoi-Shan; Xie, Zuowei
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 10
• Pages of publication: 2617
• a: 10.677 ± 0.002 Å
• b: 13.46 ± 0.003 Å
• c: 15.145 ± 0.003 Å
• α: 100.01 ± 0.03°
• β: 108.77 ± 0.03°
• γ: 100.24 ± 0.03°
• Cell volume: 1964.6 ± 0.9 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: 0.1133
• Residual factor for significantly intense reflections: 0.099
• Weighted residual factors for significantly intense reflections: 0.263
• Weighted residual factors for all reflections included in the refinement: 0.2843
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No