Information card for entry 4120613

Structure parameters

• Formula: C50 H72 Ir2 O P4
• Calculated formula: C50 H72 Ir2 O P4
• SMILES: C12=[Ir](O[Ir]34=C(c5c(cccc5)[P]3(C(C)C)C(C)C)c3c(cccc3)[P]4(C(C)C)C(C)C)([P](c3c1cccc3)(C(C)C)C(C)C)[P](c1c2cccc1)(C(C)C)C(C)C
• Title of publication: Reversible Interconversion Between a Monomeric Iridium Hydroxo and a Dinuclear Iridium μ-Oxo Complex.
• Authors of publication: Burford, Richard J.; Piers, Warren E.; Ess, Daniel H.; Parvez, Masood
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 8
• Pages of publication: 3256
• a: 17.4249 ± 0.0004 Å
• b: 17.4249 ± 0.0004 Å
• c: 16.3359 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4960 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0321
• Residual factor for significantly intense reflections: 0.0255
• Weighted residual factors for significantly intense reflections: 0.0539
• Weighted residual factors for all reflections included in the refinement: 0.0586
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No