Information card for entry 2202261

Structure parameters

• Formula: C28 H32 Cl2 Ir N2 P
• Calculated formula: C28 H32 Cl2 Ir N2 P
• SMILES: [Ir]1345([c]2([c]3([c]4([c]1([c]25C)C)C)C)C)(Cl)(Cl)[P](C)(C)c1ccc(cc1)c1cc(ncc1)c1ncccc1
• Title of publication: {[4-(4-[2,2']Bipyridyl)phenyl]dimethylphosphine}dichloro(η^5^-pentamethylcyclopentadienyl)iridium(III)
• Authors of publication: Joseph D. Fassler; Janell R. Neulinger; John F. Tannaci
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 7
• Pages of publication: m434 - m435
• a: 13.592 ± 0.004 Å
• b: 14.545 ± 0.004 Å
• c: 16.427 ± 0.004 Å
• α: 90.018 ± 0.004°
• β: 109.683 ± 0.004°
• γ: 117.455 ± 0.004°
• Cell volume: 2665.9 ± 1.3 ų
• Cell temperature: 123.2 K
• Ambient diffraction temperature: 123.2 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: 0.0634
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for all reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.0461
• Weighted residual factors for all reflections included in the refinement: 0.0461
• Goodness-of-fit parameter for all reflections included in the refinement: 1.227
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No