Information card for entry 4087227

Structure parameters

• Formula: C33 H53 B F4 Ir N P2
• Calculated formula: C33 H53 B F4 Ir N P2
• SMILES: [IrH]1([P](C(C)C)(C(C)C)C(C)C)([P](C(C)C)(C(C)C)C(C)C)[n]2c(c3c1cccc3)ccc1c2cccc1.[B](F)(F)(F)[F-]
• 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: 10.7169 ± 0.0011 Å
• b: 10.7169 ± 0.0011 Å
• c: 25.76 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2562.2 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 145
• Hermann-Mauguin space group symbol: P 32
• Hall space group symbol: P 32
• Residual factor for all reflections: 0.023
• Residual factor for significantly intense reflections: 0.0222
• Weighted residual factors for significantly intense reflections: 0.0455
• Weighted residual factors for all reflections included in the refinement: 0.0459
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No