Information card for entry 7110190

Structure parameters

• Formula: C35 H56 Ir2 N4 O3
• Calculated formula: C35 H56 Ir2 N4 O3
• SMILES: [Ir]1234([O]=C(O1)O[Ir]156(=C7N(C=CN7C(C)C)C(C)C)[CH]7=[CH]1CC[CH]5=[CH]6CC7)(=C1N(C=CN1C(C)C)C(C)C)[CH]1=[CH]2CC[CH]3=[CH]4CC1
• Title of publication: CO2 fixation employing an iridium(I)-hydroxide complex
• Authors of publication: Byron J. Truscott; David J. Nelson; Alexandra M. Z. Slawin; Steven P. Nolan
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 286
• a: 12.4 ± 0.004 Å
• b: 18.055 ± 0.005 Å
• c: 16.422 ± 0.005 Å
• α: 90°
• β: 104.901 ± 0.006°
• γ: 90°
• Cell volume: 3553 ± 1.9 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0593
• Weighted residual factors for all reflections included in the refinement: 0.1567
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No