Information card for entry 4306828

Structure parameters

• Chemical name: (η^4^-Cyclooctadiene)(<i>N</i>,<i>N</i>-dimethyl-<i>N'</i>,<i>N''</i>- bis(2,6-dimethylphenyl)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(N1c1c(cccc1C)C)N(C)C)c1c(cccc1C)C)[CH]1=[CH]2CC[CH]3=[CH]4CC1
• Title of publication: Synthesis, Characterization, and O2 Reactivity of Iridium(I) Complexes Supported by Guanidinato Ligands
• Authors of publication: Jan-Uwe Rohde; Matthew R. Kelley; Wei-Tsung Lee
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 11461 - 11463
• a: 15.1915 ± 0.0016 Å
• b: 7.6661 ± 0.0009 Å
• c: 20.783 ± 0.003 Å
• α: 90°
• β: 94.776 ± 0.005°
• γ: 90°
• Cell volume: 2412 ± 0.5 ų
• Cell temperature: 190 ± 2 K
• Ambient diffraction temperature: 190 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0332
• Residual factor for significantly intense reflections: 0.0224
• Weighted residual factors for significantly intense reflections: 0.0437
• Weighted residual factors for all reflections included in the refinement: 0.0468
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No