Information card for entry 7103752

Structure parameters

• Formula: C29 H48 B11 N
• Calculated formula: C29 H48 B11 N
• SMILES: [C]1234(c5ccc(cc5)c5ccc(cc5)C)[BH]567[BH]891[BH]1%102[BH]2%113[BH]345[BH]456[BH]678[BH]791[BH]1%102[BH]%1134[B]5671c1ccc(cc1)C.C(C)[N+](CC)(CC)CC
• Title of publication: Polyhedral monocarbaborane chemistry. Routes to neutral, monoanionic and dianionic carbo-carbaborane-rods.
• Authors of publication: John D. Kennedy; Neil J. Bullen; Andreas Franken; Colin A. Kilner
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2003
• a: 24.8134 ± 0.0002 Å
• b: 14.0073 ± 0.0002 Å
• c: 19.492 Å
• α: 90°
• β: 107.126 ± 0.0005°
• γ: 90°
• Cell volume: 6474.44 ± 0.11 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1164
• Residual factor for significantly intense reflections: 0.0936
• Weighted residual factors for significantly intense reflections: 0.2537
• Weighted residual factors for all reflections included in the refinement: 0.2749
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No