Information card for entry 4320726

Structure parameters

• Common name: 97297
• Formula: C18 H50 B20
• Calculated formula: C18 H50 B20
• SMILES: [BH]1234[BH]567[BH]89%10[BH]%11%12%13[BH]%141([BH]1%152[BH]235[BH]368[BH]59%11[C]123(CCCCCCC)[BH]%13%14%155)[C]47%10%12[C]1234[BH]567[BH]891[BH]1%102[BH]2%113[BH]345[BH]456[BH]678[BH]791[BH]1%102[C]467(CCCCCCC)[BH]%11351
• 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: 7.2206 ± 0.0002 Å
• b: 10.2466 ± 0.0002 Å
• c: 10.9447 ± 0.0004 Å
• α: 82.532 ± 0.002°
• β: 72.305 ± 0.002°
• γ: 79.744 ± 0.002°
• Cell volume: 756.63 ± 0.04 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: 0.1138
• Residual factor for significantly intense reflections: 0.062
• Weighted residual factors for all reflections: 0.1637
• Weighted residual factors for significantly intense reflections: 0.1432
• Goodness-of-fit parameter for all reflections: 1.001
• Goodness-of-fit parameter for significantly intense reflections: 1.18
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No