Information card for entry 7062044

Structure parameters

• Formula: C29 H54 B Ir N2 O2 P2
• Calculated formula: C29 H54 B Ir N2 O2 P2
• SMILES: [IrH2]12([P](CN3B2N(c2c3cccc2)C[P]1(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C)C#[O].C1CCCO1
• Title of publication: Catalytic dehydrocoupling of methylamine borane using Yamashita's [Ir(PBP)] boryl complex – characterisation of a novel highly fluxional Ir tetrahydride
• Authors of publication: Decker, David; Drexler, Hans-Joachim; Baumann, Wolfgang; Reiß, Fabian; Beweries, Torsten
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 46
• Pages of publication: 22314 - 22321
• a: 15.517 ± 0.0006 Å
• b: 12.1309 ± 0.0005 Å
• c: 34.2767 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6452.1 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.029
• Residual factor for significantly intense reflections: 0.0222
• Weighted residual factors for significantly intense reflections: 0.0453
• Weighted residual factors for all reflections included in the refinement: 0.0483
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No