Information card for entry 4087359

Structure parameters

• Formula: C15 H32 B20
• Calculated formula: C15 H32 B20
• SMILES: C12(CC(C1)(C2)[C]1234[CH]567[BH]891[BH]1%102[BH]2%113[BH]345[BH]456[BH]678[BH]791[BH]1%102[BH]%1134[BH]5671)[C]1234[C]567(c8ccccc8)[BH]891[BH]1%102[BH]2%113[BH]345[BH]45%11[BH]%1112[BH]19%10[BH]278[BH]634[BH]5%1112
• 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: 13.6452 ± 0.0006 Å
• b: 12.5 ± 0.0005 Å
• c: 15.9548 ± 0.0007 Å
• α: 90°
• β: 106.971 ± 0.005°
• γ: 90°
• Cell volume: 2602.8 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• 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: 0.0787
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1226
• Weighted residual factors for all reflections included in the refinement: 0.129
• Goodness-of-fit parameter for all reflections included in the refinement: 0.918
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No