Information card for entry 7062043

Structure parameters

• Formula: C31 H56 B Ir N2 P2
• Calculated formula: C31 H56 B Ir N2 P2
• SMILES: [IrH3]123[P](CN4[B]2(N(c2c4cccc2)C[P]1(C(C)(C)C)C(C)(C)C)[H]3)(C(C)(C)C)C(C)(C)C.c1(ccccc1)C
• 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: 19.1126 ± 0.0007 Å
• b: 15.5043 ± 0.0006 Å
• c: 11.6052 ± 0.0004 Å
• α: 90°
• β: 106.885 ± 0.002°
• γ: 90°
• Cell volume: 3290.7 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0769
• Residual factor for significantly intense reflections: 0.0614
• Weighted residual factors for significantly intense reflections: 0.1423
• Weighted residual factors for all reflections included in the refinement: 0.1519
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No