Information card for entry 4069088

Structure parameters

• Formula: C34 H35 Cl2 Ir N4
• Calculated formula: C34 H35 Cl2 Ir N4
• SMILES: [Ir]12(Cl)(Cl)([n]3ccc(cc3c3[n]1ccc(c3)C(C)(C)C)C(C)(C)C)[n]1ccccc1c1nc(ccc21)c1ccccc1
• Title of publication: Cyclometalation of 6-Phenyl-2,2′-Bipyridine and Iridium: Synthesis, Characterization, and Reactivity Studies
• Authors of publication: Young, Kenneth J. H.; Yousufuddin, Muhammed; Ess, Daniel H.; Periana, Roy A.
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 12
• Pages of publication: 3395
• a: 7.119 ± 0.004 Å
• b: 14.764 ± 0.009 Å
• c: 16.725 ± 0.01 Å
• α: 78.679 ± 0.008°
• β: 79.307 ± 0.01°
• γ: 88.769 ± 0.009°
• Cell volume: 1693.5 ± 1.7 ų
• Cell temperature: 148 ± 2 K
• Ambient diffraction temperature: 148 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0904
• Residual factor for significantly intense reflections: 0.0673
• Weighted residual factors for significantly intense reflections: 0.1744
• Weighted residual factors for all reflections included in the refinement: 0.192
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No