Information card for entry 4069087

Structure parameters

• Formula: C26 H21 Cl2 Ir N4
• Calculated formula: C26 H21 Cl2 Ir N4
• SMILES: [Ir]1(Cl)(Cl)([n]2ccccc2c2nc(ccc12)c1ccccc1)([n]1ccccc1)[n]1ccccc1
• 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: 12.182 ± 0.005 Å
• b: 12.03 ± 0.005 Å
• c: 17.428 ± 0.007 Å
• α: 90°
• β: 109.19 ± 0.007°
• γ: 90°
• Cell volume: 2412.1 ± 1.7 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 5
• 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: 0.1321
• Residual factor for significantly intense reflections: 0.0593
• Weighted residual factors for significantly intense reflections: 0.1065
• Weighted residual factors for all reflections included in the refinement: 0.1249
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No