Information card for entry 1516554

Structure parameters

• Chemical name: [IrH2PCy3-trimer][BArCl]
• Formula: C70 H118 B4 Cl8 Ir N3 P2
• Calculated formula: C70 H118 B4 Cl8 Ir N3 P2
• SMILES: [BH]1([H][IrH2]([H]1)([P](C1CCCCC1)(C1CCCCC1)C1CCCCC1)[P](C1CCCCC1)(C1CCCCC1)C1CCCCC1)[NH2][BH2][NH2][BH2][NH3].[B-](c1cc(Cl)cc(Cl)c1)(c1cc(Cl)cc(Cl)c1)(c1cc(Cl)cc(Cl)c1)c1cc(Cl)cc(Cl)c1.CCCCC.CCCCC
• 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: 12.7377 ± 0.0001 Å
• b: 12.8491 ± 0.0001 Å
• c: 25.1406 ± 0.0002 Å
• α: 99.5231 ± 0.0004°
• β: 98.255 ± 0.0003°
• γ: 95.4001 ± 0.0003°
• Cell volume: 3986.57 ± 0.05 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0438
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for all reflections: 0.0795
• Weighted residual factors for significantly intense reflections: 0.0763
• Weighted residual factors for all reflections included in the refinement: 0.0795
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No