Information card for entry 4300881

Structure parameters

• Formula: C64 H54 B Ir N3 O P2
• Calculated formula: C62 H54 B Ir N2 O P2
• SMILES: [Ir]123([n]4ccccc4c4ccc(cc24)C)([n]2ccccc2c2ccc(cc32)C)[P](c2ccccc2)(c2ccccc2)C[B](C[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.O
• Title of publication: Synthetic Control of Excited-State Properties in Cyclometalated Ir(III) Complexes Using Ancillary Ligands
• Authors of publication: Jian Li; Peter I. Djurovich; Bert D. Alleyne; Muhammed Yousufuddin; Nam N. Ho; J. Christopher Thomas; Jonas C. Peters; Robert Bau; Mark E. Thompson
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 1713 - 1727
• a: 17.6248 ± 0.0014 Å
• b: 13.699 ± 0.0011 Å
• c: 23.8155 ± 0.0019 Å
• α: 90°
• β: 104.034 ± 0.002°
• γ: 90°
• Cell volume: 5578.4 ± 0.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0882
• Residual factor for significantly intense reflections: 0.0652
• Weighted residual factors for significantly intense reflections: 0.2113
• Weighted residual factors for all reflections included in the refinement: 0.2234
• Goodness-of-fit parameter for all reflections included in the refinement: 0.943
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No