Information card for entry 7110191

Structure parameters

• Formula: C25 H36 Ir N3 O2
• Calculated formula: C25 H36 Ir N3 O2
• SMILES: [Ir]123(OC(=O)NCc4ccccc4)(=C4N(C=CN4C(C)C)C(C)C)[CH]4=[CH]1CC[CH]2=[CH]3CC4
• 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: 11.646 ± 0.01 Å
• b: 18.536 ± 0.014 Å
• c: 12.31 ± 0.009 Å
• α: 90°
• β: 109.501 ± 0.011°
• γ: 90°
• Cell volume: 2505 ± 3 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: 0.0514
• Weighted residual factors for all reflections included in the refinement: 0.1358
• Goodness-of-fit parameter for all reflections included in the refinement: 1.284
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No