Information card for entry 7709778

Structure parameters

• Formula: C37 H57 B2 Ir N2 P2
• Calculated formula: C37 H57 B2 Ir N2 P2
• SMILES: [IrH]12(C3B(N(N(B3C[P]2(C(C)(C)C)C(C)(C)C)c2ccccc2)c2ccccc2)C[P]1(C(C)(C)C)C(C)(C)C)c1ccccc1
• 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: 12.0351 ± 0.0003 Å
• b: 14.6757 ± 0.0004 Å
• c: 20.6311 ± 0.0006 Å
• α: 90°
• β: 92.12 ± 0.003°
• γ: 90°
• Cell volume: 3641.44 ± 0.17 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 ± 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: 0.0397
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0964
• Weighted residual factors for all reflections included in the refinement: 0.0976
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No