Information card for entry 2219369

Structure parameters

• Chemical name: Chlorido(pyridine-κ<i>N</i>)bis[2-(quinolin-2-yl)phenyl- κ^2^C^1^,N]iridium(III) monohydrate
• Formula: C35 H27 Cl Ir N3 O
• Calculated formula: C35 H27 Cl Ir N3 O
• SMILES: [Ir]12(Cl)([n]3c4ccccc4ccc3c3c1cccc3)([n]1c3ccccc3ccc1c1c2cccc1)[n]1ccccc1.O
• Title of publication: Chlorido(pyridine-κ<i>N</i>)bis[2-(quinolin-2-yl)phenyl-κ^2^<i>C</i>^1^,<i>N</i>]iridium(III) monohydrate
• Authors of publication: Li, Cheng; Dong, Xiao-Qing; Wang, Quan; Ren, Chun-Xia; Ding, Yu-Qiang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 9
• Pages of publication: m1205
• a: 9.8949 ± 0.0015 Å
• b: 17.653 ± 0.003 Å
• c: 16.424 ± 0.003 Å
• α: 90°
• β: 98.545 ± 0.003°
• γ: 90°
• Cell volume: 2837 ± 0.8 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 6
• 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: 0.0598
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0659
• Weighted residual factors for all reflections included in the refinement: 0.0748
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes