Information card for entry 4086261

Structure parameters

• Formula: C44 H57 B Ir P S
• Calculated formula: C44 H57 B Ir P S
• SMILES: [c]12([c]3([c]4([c]5([c]1(C)[Ir]162345CC(C[P]1(C(C)C)C(C)C)[S]6C)C)C)C)C.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 12.1476 ± 0.0008 Å
• b: 12.1938 ± 0.0006 Å
• c: 14.0901 ± 0.0008 Å
• α: 82.623 ± 0.004°
• β: 72.939 ± 0.005°
• γ: 83.425 ± 0.005°
• Cell volume: 1972.2 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0546
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.122
• Weighted residual factors for all reflections included in the refinement: 0.1276
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No