Information card for entry 4075494

Structure parameters

• Formula: C35 H25 F2 Ir N2 O2
• Calculated formula: C35 H25 F2 Ir N2 O2
• SMILES: [Ir]123([O]=C(C)C=C(O1)C)([n]1ccc4ccccc4c1c1cccc(F)c21)[n]1ccc2ccccc2c1c1cccc(F)c31
• Title of publication: Studies of the 5‘-Substituted Phenylisoquinoline-Based Iridium Complexes Using Density Functional Theory
• Authors of publication: Yang, Cheng-Hsien; Su, Wei-Lin; Fang, Kai-Hung; Wang, Shao-Pin; Sun, I-Wen
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 19
• Pages of publication: 4514
• a: 10.7643 ± 0.0004 Å
• b: 18.1469 ± 0.0008 Å
• c: 14.5661 ± 0.0007 Å
• α: 90°
• β: 105.504 ± 0.002°
• γ: 90°
• Cell volume: 2741.8 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.145
• Residual factor for significantly intense reflections: 0.0812
• Weighted residual factors for significantly intense reflections: 0.1727
• Weighted residual factors for all reflections included in the refinement: 0.2089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No