Information card for entry 4087357

Structure parameters

• Formula: C21 H34 B20 I2
• Calculated formula: C21 H34 B20 I2
• SMILES: Ic1ccc([C]2345[BH]678[BH]9%10%11[BH]%12%13%14[BH]%152([BH]2%16%12[BH]%129%13[BH]96%10[BH]637[BH]4%152[BH]%16%1296)[C]58%11%14C23CC(C2)(C3)[C]2345[BH]678[BH]9%102[BH]2%113[BH]3%124[BH]4%13%14[BH]%1523[BH]29%11[BH]36%10[BH]74([BH]%13%1523)[C]58%12%14c2ccc(I)cc2)cc1
• Title of publication: Molecular Rods Combiningo-Carborane and Bicyclo[1.1.1]pentane Cages: An Insertion of the Triple Bond Located Next to a Highly Strained Cage
• Authors of publication: Kaleta, Jiří; Janoušek, Zbyněk; Nečas, Marek; Mazal, Ctibor
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 5
• Pages of publication: 967
• a: 9.5643 ± 0.0014 Å
• b: 21.986 ± 0.007 Å
• c: 31.851 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6698 ± 3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.08
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0621
• Weighted residual factors for all reflections included in the refinement: 0.0663
• Goodness-of-fit parameter for all reflections included in the refinement: 0.837
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No