Information card for entry 1516552

Structure parameters

• Chemical name: [Ir(PCy3)2(H)2(AB)][BArCl4]
• Formula: C69.8 H92.54 B2 Cl8 F3.27 Ir N P2
• Calculated formula: C69.804 H92.536 B2 Cl8 F3.268 Ir N P2
• SMILES: Fc1c(F)cccc1.Fc1c(F)cccc1.Clc1cc(Cl)cc(c1)[B-](c1cc(Cl)cc(Cl)c1)(c1cc(Cl)cc(Cl)c1)c1cc(Cl)cc(Cl)c1.C1(CCCCC1)[P](C1CCCCC1)(C1CCCCC1)[IrH2]1([P](C2CCCCC2)(C2CCCCC2)C2CCCCC2)[H][BH]([NH3])[H]1
• Title of publication: Multiple metal-bound oligomers from Ir-catalysed dehydropolymerisation of H3B·NH3 as probed by experiment and computation
• Authors of publication: Kumar, Amit; Johnson, Heather C.; Hooper, Thomas N.; Weller, Andrew S.; Algarra, Andrés G.; Macgregor, Stuart A.
• Journal of publication: Chemical Science
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 6
• Pages of publication: 2546
• a: 13.2199 ± 0.0001 Å
• b: 34.9437 ± 0.0002 Å
• c: 18.4595 ± 0.0001 Å
• α: 90°
• β: 105.914 ± 0.0002°
• γ: 90°
• Cell volume: 8200.57 ± 0.09 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 8
• 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: 0.0613
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for all reflections: 0.1389
• Weighted residual factors for significantly intense reflections: 0.1376
• Weighted residual factors for all reflections included in the refinement: 0.1389
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0845
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No