Information card for entry 4077164

Structure parameters

• Formula: C32 H54 B10 Na2 O4
• Calculated formula: C32 H54 B10 Na2 O4
• SMILES: [Na]([O]1CCCC1)[O]1CCCC1.[Na][O]1CCCC1.C123[BH]456[BH]78[BH]9%106[BH]6%115[BH]524[BH]21[BH]14%12[BH]79([BH]%1061[BH]%11524)C8%12Cc1ccccc1c1ccccc1C3.O1CCCC1
• Title of publication: Synthesis, Structural Characterization, and Reactivity of ‘Carbons-Adjacent'nido- andarachno-Carborane Anions of the C2B10Systems and Their Metal Complexes
• Authors of publication: Zi, Guofu; Li, Hung-Wing; Xie, Zuowei
• Journal of publication: Organometallics
• Year of publication: 2002
• Journal volume: 21
• Journal issue: 24
• Pages of publication: 5415
• a: 25.2027 ± 0.0015 Å
• b: 13.9213 ± 0.0008 Å
• c: 11.4686 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4023.8 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.1181
• Residual factor for significantly intense reflections: 0.0704
• Weighted residual factors for significantly intense reflections: 0.1726
• Weighted residual factors for all reflections included in the refinement: 0.1986
• Goodness-of-fit parameter for all reflections included in the refinement: 0.93
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No