Information card for entry 4350144

Structure parameters

• Formula: C50 H37 F6 Ir N5 O P
• Calculated formula: C50 H37 F6 Ir N5 O P
• SMILES: [Ir]123([n]4c5ccccc5ncc4c4[n]1c1c(cc4)cccc1)([n]1ccc4ccccc4c1c1ccccc21)[n]1ccc2ccccc2c1c1ccccc31.[P](F)(F)(F)(F)(F)[F-].O=C(C)C
• Title of publication: Series of new cationic iridium(III) complexes with tunable emission wavelength and excited state properties: structures, theoretical calculations, and photophysical and electrochemical properties.
• Authors of publication: Zhao, Qiang; Liu, Shujuan; Shi, Mei; Wang, Chuanming; Yu, Mengxiao; Li, Lei; Li, Fuyou; Yi, Tao; Huang, Chunhui
• Journal of publication: Inorganic chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 16
• Pages of publication: 6152 - 6160
• a: 9.7137 ± 0.0019 Å
• b: 30.905 ± 0.006 Å
• c: 14.557 ± 0.003 Å
• α: 90°
• β: 100.753 ± 0.002°
• γ: 90°
• Cell volume: 4293.3 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.0753
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1169
• Weighted residual factors for all reflections included in the refinement: 0.1322
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No