Information card for entry 4306784

Structure parameters

• Formula: C34 H70 B22 Cl2 N2
• Calculated formula: C17 H35 B11 Cl N
• SMILES: Cl[B]1234[B]567(C#Cc8ccccc8)[BH]89%10[CH]%11%12%13[BH]%1458[BH]58%11[BH]%11%15%12[BH]%129%13[BH]3%15([BH]28%11[BH]16%145)[BH]47%10%12.[N+](CC)(CC)(CC)CC
• Title of publication: Carba-closo-dodecaborates with One or Two Alkynyl Substituents Bonded to Boron
• Authors of publication: Maik Finze
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 11857 - 11867
• a: 8.8249 ± 0.0007 Å
• b: 11.936 ± 0.0011 Å
• c: 12.3526 ± 0.001 Å
• α: 84.22 ± 0.011°
• β: 77.988 ± 0.01°
• γ: 72.258 ± 0.01°
• Cell volume: 1211.16 ± 0.19 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0749
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.0705
• Weighted residual factors for all reflections included in the refinement: 0.0723
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No