Information card for entry 4086259

Structure parameters

• Formula: C57 H69 B Cl3 Ir P2
• Calculated formula: C57 H69 B Cl3 Ir P2
• SMILES: [c]12([c]3([c]4([c]5([c]1(C)[Ir]12345(CC(C[P]1(C(C)C)C(C)C)[P+](C)(c1ccccc1)c1ccccc1)Cl)C)C)C)C.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.ClCCl
• Title of publication: κ3(P,C,C)-Allylphosphane Iridium(III) and Rhodium(III) Complexes: Preparation and Reactivity toward Nucleophilic Reagents
• Authors of publication: Sánchez-Sordo, Irene; Salinas, Sara Mart\?ínez de; D\?íez, Josefina; Lastra, Elena; Gamasa, M. Pilar
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 18
• Pages of publication: 4581
• a: 13.7203 ± 0.0017 Å
• b: 14.27 ± 0.0017 Å
• c: 15.711 ± 0.0019 Å
• α: 97.749 ± 0.002°
• β: 99.17 ± 0.002°
• γ: 111.495 ± 0.002°
• Cell volume: 2762.3 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0538
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.118
• Weighted residual factors for all reflections included in the refinement: 0.123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No