Information card for entry 4334020

Structure parameters

• Chemical name: Dicarbonyl(<i>N</i>,<i>N</i>-diethyl-<i>N'</i>,<i>N''</i>- diphenylguanidinato-κ^2^<i>N'</i>,<i>N''</i>)iridium(I)
• Formula: C19 H20 Ir N3 O2
• Calculated formula: C19 H20 Ir N3 O2
• SMILES: C1(=[N]([Ir](C#[O])(N1c1ccccc1)C#[O])c1ccccc1)N(CC)CC
• 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: 17.3359 ± 0.0018 Å
• b: 17.3359 ± 0.0018 Å
• c: 6.177 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1856.4 ± 0.3 ų
• Cell temperature: 190 ± 2 K
• Ambient diffraction temperature: 190 ± 2 K
• Number of distinct elements: 5
• Space group number: 118
• Hermann-Mauguin space group symbol: P -4 n 2
• Hall space group symbol: P -4 -2n
• Residual factor for all reflections: 0.0308
• Residual factor for significantly intense reflections: 0.0275
• Weighted residual factors for significantly intense reflections: 0.0857
• Weighted residual factors for all reflections included in the refinement: 0.0873
• Goodness-of-fit parameter for all reflections included in the refinement: 1.21
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No