Information card for entry 4104653

Structure parameters

• Chemical name: tris(<i>N</i>,<i>N</i>-dimethyl-<i>N'</i>,<i>N''</i>- diphenylguanidinato-κ^2^<i>N'</i>,<i>N''</i>)iridium(IV) hexafluorophosphate
• Formula: C45 H48 F6 Ir N9 P
• Calculated formula: C45 H48 F6 Ir N9 P
• SMILES: C1(=[N](c2ccccc2)[Ir]23(N1c1ccccc1)([N](=C(N2c1ccccc1)N(C)C)c1ccccc1)[N](=C(N3c1ccccc1)N(C)C)c1ccccc1)N(C)C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Stabilization of Iridium(IV) by Monoanionic Dialkyldiarylguanidinato Ligands
• Authors of publication: Jan-Uwe Rohde; Wei-Tsung Lee
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 9162 - 9163
• a: 20.745 ± 0.003 Å
• b: 20.745 ± 0.003 Å
• c: 20.745 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8928 ± 2 ų
• Cell temperature: 190 ± 2 K
• Ambient diffraction temperature: 190 ± 2 K
• Number of distinct elements: 6
• Space group number: 197
• Hermann-Mauguin space group symbol: I 2 3
• Hall space group symbol: I 2 2 3
• Residual factor for all reflections: 0.0403
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0639
• Weighted residual factors for all reflections included in the refinement: 0.0674
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No