Information card for entry 7111129

Structure parameters

• Chemical name: 9,12-bis-(3,5-difluorophenyl)-1,2-carborane
• Formula: C14 H16 B10 F4
• Calculated formula: C14 H16 B10 F4
• SMILES: c1(cc(F)cc(F)c1)[B]1234[BH]567[CH]89%10[CH]%11%12%13[BH]%1458[BH]58%12[BH]27%14[B]248(c4cc(F)cc(F)c4)[BH]473[BH]169[BH]%10%114[BH]%13527
• 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: 6.883 ± 0.004 Å
• b: 9.709 ± 0.005 Å
• c: 13.926 ± 0.007 Å
• α: 84.801 ± 0.019°
• β: 81.414 ± 0.017°
• γ: 78.499 ± 0.018°
• Cell volume: 899.9 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1055
• Residual factor for significantly intense reflections: 0.0616
• Weighted residual factors for significantly intense reflections: 0.1492
• Weighted residual factors for all reflections included in the refinement: 0.1755
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuK\α
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No