Information card for entry 7118381

Structure parameters

• Formula: C20 H36 B6 Ir2
• Calculated formula: C20 H36 B6 Ir2
• SMILES: [c]12([c]3([c]4([c]5([c]1(C)[Ir]16782345[BH]23[BH]41[BH]12[BH]25[BH]64[BH]72[Ir]24678315[c]1([c]2([c]4([c]6([c]71C)C)C)C)C)C)C)C)C
• Title of publication: Hypoelectronic isomeric diiridaboranes [(Cp*Ir)2B6H6]: the "Rule-Breakers"(Cp* = η(5)-C5Me5).
• Authors of publication: Borthakur, Rosmita; Mondal, Bijan; Nandi, Purbasha; Ghosh, Sundargopal
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 15
• Pages of publication: 3199 - 3202
• a: 16.4805 ± 0.0014 Å
• b: 19.9995 ± 0.0011 Å
• c: 16.6991 ± 0.0014 Å
• α: 90°
• β: 117.242 ± 0.011°
• γ: 90°
• Cell volume: 4893.5 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1212
• Residual factor for significantly intense reflections: 0.0831
• Weighted residual factors for significantly intense reflections: 0.2211
• Weighted residual factors for all reflections included in the refinement: 0.2706
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No