Information card for entry 4081198

Structure parameters

• Common name: {CY5[NP]DIPP(PPh2)}Ir(CO)2
• Formula: C31 H33 Ir N O2 P
• Calculated formula: C31 H33 Ir N O2 P
• SMILES: [Ir]1([P](c2ccccc2)(C2=C(CCC2)N1c1c(C(C)C)cccc1C(C)C)c1ccccc1)(C#[O])C#[O]
• Title of publication: Use of the Imine‒Enamine Equilibrium in Cooperative Ligand Design
• Authors of publication: Wambach, Truman C.; Ahn, Jun Myun; Patrick, Brian O.; Fryzuk, Michael D.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 15
• Pages of publication: 4431
• a: 8.7 ± 0.005 Å
• b: 9.338 ± 0.005 Å
• c: 18.565 ± 0.005 Å
• α: 81.112 ± 0.005°
• β: 78.791 ± 0.005°
• γ: 68.378 ± 0.005°
• Cell volume: 1369.7 ± 1.1 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0181
• Residual factor for significantly intense reflections: 0.0173
• Weighted residual factors for significantly intense reflections: 0.0445
• Weighted residual factors for all reflections included in the refinement: 0.0449
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No