Information card for entry 4334021

Structure parameters

• Chemical name: (η^4^-Cyclooctadiene)(<i>N</i>,<i>N</i>-diethyl-<i>N'</i>,<i>N''</i>- bis(4-methylphenyl)guanidinato-κ^2^<i>N'</i>,<i>N''</i>)iridium(I)
• Formula: C27 H36 Ir N3
• Calculated formula: C27 H36 Ir N3
• SMILES: [Ir]1234([N](=C(N1c1ccc(cc1)C)N(CC)CC)c1ccc(cc1)C)[CH]1=[CH]2CC[CH]3=[CH]4CC1
• Title of publication: Guanidinato Complexes of Iridium: Ligand-Donor Strength, O2 Reactivity, and (Alkene)peroxoiridium(III) Intermediates
• Authors of publication: Matthew R. Kelley; Jan-Uwe Rohde
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 2564 - 2580
• a: 9.5336 ± 0.0011 Å
• b: 9.6634 ± 0.0011 Å
• c: 13.6109 ± 0.0015 Å
• α: 87.444 ± 0.005°
• β: 89.343 ± 0.005°
• γ: 74.719 ± 0.005°
• Cell volume: 1208.4 ± 0.2 ų
• Cell temperature: 210 ± 2 K
• Ambient diffraction temperature: 210 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0264
• Residual factor for significantly intense reflections: 0.0225
• Weighted residual factors for significantly intense reflections: 0.0516
• Weighted residual factors for all reflections included in the refinement: 0.0531
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No