Information card for entry 4087230

Structure parameters

• Formula: C37 H45 Ir N O2 P
• Calculated formula: C37 H45 Ir N O2 P
• SMILES: [Ir]12([P](C(C)C)(C(C)C)C(C)C)([n]3c(c4c2cccc4)ccc2c3cccc2)([O]=C(C)C=C(O1)C)/C=C/c1ccccc1
• 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: 18.3509 ± 0.0019 Å
• b: 10.8406 ± 0.0011 Å
• c: 16.2855 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3239.8 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0238
• Residual factor for significantly intense reflections: 0.0197
• Weighted residual factors for significantly intense reflections: 0.0435
• Weighted residual factors for all reflections included in the refinement: 0.0446
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No