Information card for entry 4077401

Structure parameters

• Formula: C22 H42 B10 Na2 O3
• Calculated formula: C22 H42 B10 Na2 O3
• SMILES: [Na]([O]1CCCC1)[O]1CCCC1.[Na][O]1CCCC1.C123C4(Cc5ccccc5C1)[BH]15[BH]67[BH]89[BH]%102[BH]2%119[BH]978[BH]756[BH]541[BH]3%102[BH]%11975
• Title of publication: A Novel Carbons-Adjacentarachno-C2B10Carborane Tetraanion Bearing both Hexagonal and Pentagonal Bonding Faces
• Authors of publication: Zi, Guofu; Li, Hung-Wing; Xie, Zuowei
• Journal of publication: Organometallics
• Year of publication: 2001
• Journal volume: 20
• Journal issue: 18
• Pages of publication: 3836
• a: 11.7671 ± 0.0017 Å
• b: 11.7823 ± 0.0016 Å
• c: 12.4196 ± 0.0019 Å
• α: 103.805 ± 0.003°
• β: 90.036 ± 0.003°
• γ: 116.463 ± 0.003°
• Cell volume: 1485.6 ± 0.4 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: 0.1386
• Residual factor for significantly intense reflections: 0.0675
• Weighted residual factors for significantly intense reflections: 0.1677
• Weighted residual factors for all reflections included in the refinement: 0.2102
• Goodness-of-fit parameter for all reflections included in the refinement: 0.949
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No