Information card for entry 2232461

Structure parameters

• Chemical name: (3-Benzoyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-olato- κ^2^<i>O</i>,<i>O</i>)bis[2-(2-pyridyl)phenyl- κ^2^<i>C</i>^1^,<i>N</i>]iridium(III)
• Formula: C39 H35 Ir N2 O2
• Calculated formula: C39 H35 Ir N2 O2
• SMILES: [Ir]123(OC4=C(C(=[O]1)c1ccccc1)[C@@H]1C([C@]4(CC1)C)(C)C)([n]1ccccc1c1ccccc21)[n]1ccccc1c1ccccc31.[Ir]123(OC4=C(C(=[O]1)c1ccccc1)[C@H]1C([C@@]4(CC1)C)(C)C)([n]1ccccc1c1ccccc21)[n]1ccccc1c1ccccc31
• Title of publication: (3-Benzoyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-olato-κ^2^<i>O</i>,<i>O</i>)bis[2-(2-pyridyl)phenyl-κ^2^<i>C</i>^1^,<i>N</i>]iridium(III)
• Authors of publication: Luo, Kaijun; Jia, Juan; Chen, Yanfang; Luo, Daibing
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 11
• Pages of publication: m1513
• a: 10.4569 ± 0.0006 Å
• b: 15.0979 ± 0.0009 Å
• c: 19.911 ± 0.0011 Å
• α: 90°
• β: 101.755 ± 0.006°
• γ: 90°
• Cell volume: 3077.6 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0603
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.072
• Weighted residual factors for all reflections included in the refinement: 0.0758
• Goodness-of-fit parameter for all reflections included in the refinement: 0.972
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes