Information card for entry 1556696

Structure parameters

• Formula: C56 H53 B Br Ir O3 P4
• Calculated formula: C56 H53 B Br Ir O3 P4
• SMILES: [Ir]12([P](c3ccccc3)(c3ccccc3)C[P+](c3ccccc3)(c3ccccc3)[BH]2[P+](C[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(C#[O])C#[O].[Br-].O1CCCC1
• Title of publication: Comparing the Acidity of (R3P)2BH-Based Donor Groups in Iridium Pincer Complexes
• Authors of publication: Maser, L.; Schneider, C.; Alig, L.; Langer, R.
• Journal of publication: Inorganics
• Year of publication: 2019
• Journal volume: 7
• Pages of publication: 61
• a: 40.6382 ± 0.0015 Å
• b: 12.2295 ± 0.0005 Å
• c: 24.2274 ± 0.0009 Å
• α: 90°
• β: 125.09 ± 0.001°
• γ: 90°
• Cell volume: 9852.3 ± 0.7 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0354
• Residual factor for significantly intense reflections: 0.0277
• Weighted residual factors for significantly intense reflections: 0.0695
• Weighted residual factors for all reflections included in the refinement: 0.0728
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No