Information card for entry 7709777

Structure parameters

• Formula: C31 H52 B2 Cl Ir N2 P2
• Calculated formula: C31 H52 B2 Cl Ir N2 P2
• SMILES: [IrH]12(Cl)[P](C(C)(C)C)(C(C)(C)C)CB3C2B(N(N3c2ccccc2)c2ccccc2)C[P]1(C(C)(C)C)C(C)(C)C
• Title of publication: Synthesis and reactivity of PC(sp3)P-pincer iridium complexes bearing a diborylmethyl anion
• Authors of publication: Kishino, Masamichi; Takaoka, Satoko; Shibutani, Yuki; Kusumoto, Shuhei; Nozaki, Kyoko
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 12.1553 ± 0.0003 Å
• b: 18.4045 ± 0.0004 Å
• c: 15.9578 ± 0.0004 Å
• α: 90°
• β: 111.724 ± 0.003°
• γ: 90°
• Cell volume: 3316.41 ± 0.15 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0255
• Residual factor for significantly intense reflections: 0.0209
• Weighted residual factors for significantly intense reflections: 0.0495
• Weighted residual factors for all reflections included in the refinement: 0.0506
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No