Information card for entry 2005073

Structure parameters

• Chemical name: 1,4-bis(1'-closo-2'-phenyl-1',2'-dicarbadodecaboryl)-2,3,5,6- tetrafluorobenzene
• Formula: C22 H30 B20 F4
• Calculated formula: C22 H30 B20 F4
• SMILES: [BH]1234[BH]567[BH]89%10[BH]%11%12([C]258%13c2c(F)c(c([C]58%14%15[BH]%16%17%18[BH]%19%205[BH]5%218[BH]8%22%14[C]%14%16%15([BH]%15%16%17[BH]%17%18%19[BH]%18%205[BH]5%218[BH]%22%14%16[BH]%15%17%185)c5ccccc5)c(c2F)F)F)[C]23%13([BH]351[BH]1%122[BH]29%11[BH]87%10[BH]463[BH]5128)c1ccccc1
• Title of publication: Haloaryl Carboranes. I. 1,4-Bis[2-phenyl-1,2-dicarba-<i>closo</i>-dodecaboran(12)-1-yl]-2,3,5,6-tetrafluorobenzene
• Authors of publication: Thomas, R. Ll.; Welch, A. J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 7
• Pages of publication: 1689 - 1691
• a: 8.71 ± 0.003 Å
• b: 12.988 ± 0.002 Å
• c: 14.069 ± 0.003 Å
• α: 90°
• β: 102.44 ± 0.04°
• γ: 90°
• Cell volume: 1554.2 ± 0.7 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0645
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for all reflections: 0.1361
• Weighted residual factors for significantly intense reflections: 0.1312
• Goodness-of-fit parameter for all reflections: 1.11
• Goodness-of-fit parameter for significantly intense reflections: 1.221
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No