Information card for entry 4087231

Structure parameters

• Formula: C24 H31 Cl2 Ir N P
• Calculated formula: C24 H31 Cl2 Ir N P
• SMILES: [Ir]1(Cl)(Cl)([P](C(C)C)(C(C)C)C(C)C)[n]2c(c3c1cccc3)ccc1ccccc21
• Title of publication: Selective Synthesis and Photophysical Properties of Phosphorescent Heteroleptic Iridium(III) Complexes with Two Different Bidentate Groups and Two Different Monodentate Ligands
• Authors of publication: Esteruelas, Miguel A.; Oñate, Enrique; Palacios, Adrián U.
• Journal of publication: Organometallics
• Year of publication: 2017
• a: 18.0378 ± 0.0009 Å
• b: 9.5865 ± 0.0005 Å
• c: 14.4984 ± 0.0007 Å
• α: 90°
• β: 108.726 ± 0.001°
• γ: 90°
• Cell volume: 2374.3 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0304
• Residual factor for significantly intense reflections: 0.0234
• Weighted residual factors for significantly intense reflections: 0.0474
• Weighted residual factors for all reflections included in the refinement: 0.0506
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No