Information card for entry 7111128

Structure parameters

• Chemical name: 9,12-bis-(4-fluorophenyl)-1,2-carborane
• Formula: C14 H18 B10 F2
• Calculated formula: C14 H18 B10 F2
• SMILES: Fc1ccc(cc1)[B]1234[B]567(c8ccc(F)cc8)[BH]89%10[CH]%11%12%13[CH]%14%15%16[BH]%178%11[BH]1%14([BH]12%15[BH]2%12%16[BH]461[BH]7%10%132)[BH]359%17
• Title of publication: Supramolecular self-assembly directed by carborane C‒H‥F interactions
• Authors of publication: Lee, Hans; Knobler, Carolyn B.; Hawthorne, M. Frederick
• Journal of publication: Chemical Communications
• Year of publication: 2000
• Journal issue: 24
• Pages of publication: 2485
• a: 17.504 ± 0.008 Å
• b: 15.015 ± 0.007 Å
• c: 27.566 ± 0.014 Å
• α: 90°
• β: 91.162 ± 0.01°
• γ: 90°
• Cell volume: 7243 ± 6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1194
• Residual factor for significantly intense reflections: 0.0746
• Weighted residual factors for significantly intense reflections: 0.1917
• Weighted residual factors for all reflections included in the refinement: 0.2281
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuK\α
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No