Information card for entry 7103754

Structure parameters

• Formula: C38 H72 B18 N4 O2
• Calculated formula: C38 H72 B18 N4 O2
• SMILES: O=C(Nc1ccc([C]234[BH]567[BH]892[BH]2%103[BH]345[BH]45%10[BH]%1092[BH]268[BH]734[BH]5%102)cc1)c1ccc(C(=O)Nc2ccc([C]345[BH]678[BH]9%103[BH]3%114[BH]456[BH]56%11[BH]%11%103[BH]379[BH]845[BH]6%113)cc2)cc1.[N+](CC)(CC)(CC)CC.[N+](CC)(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: 14.2528 ± 0.0001 Å
• b: 24.5742 ± 0.0003 Å
• c: 14.4015 ± 0.0001 Å
• α: 90°
• β: 102.923 ± 0.001°
• γ: 90°
• Cell volume: 4916.38 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0773
• Residual factor for significantly intense reflections: 0.0619
• Weighted residual factors for significantly intense reflections: 0.1691
• Weighted residual factors for all reflections included in the refinement: 0.1882
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No