Information card for entry 4086743

Structure parameters

• Common name: complex_trans_5
• Chemical name: complex_trans_5
• Formula: C19 H33 Ir O3 P2
• Calculated formula: C19 H33 Ir O3 P2
• SMILES: c12c3cccc1O[P](C(C)C)(C(C)C)[IrH2]2(C#[O])[P](C(C)C)(C(C)C)O3
• Title of publication: Hydrogen Addition to (pincer)IrI(CO) Complexes: The Importance of Steric and Electronic Factors
• Authors of publication: Goldberg, Jonathan M.; Cherry, Sophia D. T.; Guard, Louise M.; Kaminsky, Werner; Goldberg, Karen I.; Heinekey, D. Michael
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 20
• Pages of publication: 3546
• a: 7.8388 ± 0.0005 Å
• b: 9.9117 ± 0.0007 Å
• c: 15.1225 ± 0.001 Å
• α: 105.935 ± 0.003°
• β: 92.176 ± 0.003°
• γ: 107.411 ± 0.003°
• Cell volume: 1068.76 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0143
• Residual factor for significantly intense reflections: 0.0132
• Weighted residual factors for significantly intense reflections: 0.0268
• Weighted residual factors for all reflections included in the refinement: 0.0271
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No