Information card for entry 4320727

Structure parameters

• Common name: 97332
• Formula: C18 H42 B20
• Calculated formula: C18 H42 B20
• SMILES: [BH]1234[BH]567[BH]89%10[BH]%11%12%13[BH]%141([BH]1%15%12[BH]%129%11[BH]968[BH]625[C]1%129(C#CCCCCC)[BH]4%14%156)[C]37%10%13[C]1234[BH]567[BH]891[BH]1%102[BH]2%113[BH]345[BH]45%11[BH]%11%102[BH]291[BH]168[C]4%112(C#CCCCCC)[BH]7351
• Title of publication: Carborane-Containing Liquid Crystals: Synthesis and Structural, Conformational, Thermal, and Spectroscopic Characterization of Diheptyl and Diheptynyl Derivatives of p-Carboranes
• Authors of publication: Piotr Kaszynski; Serhii Pakhomov; Kris F. Tesh; Victor G. Young
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 6622 - 6631
• a: 7.2459 ± 0.0005 Å
• b: 10.1073 ± 0.0007 Å
• c: 10.7941 ± 0.0008 Å
• α: 82.853 ± 0.002°
• β: 73.175 ± 0.002°
• γ: 81.912 ± 0.001°
• Cell volume: 746.23 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.058
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for all reflections: 0.1392
• Weighted residual factors for significantly intense reflections: 0.132
• Goodness-of-fit parameter for all reflections: 1.076
• Goodness-of-fit parameter for significantly intense reflections: 1.14
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No