Information card for entry 4089223

Structure parameters

• Formula: C70 H58 Ir N O2 P2
• Calculated formula: C70 H58 Ir N O2 P2
• SMILES: [n]12c3cc(c4ccc(C)cc4)cc1c1cccc4c1[Ir]2([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)(Oc1c4cc(cc1)C(C)(C)C)Oc1c3cccc1
• Title of publication: Luminescent Iridium(III) Complexes Supported by a Tetradentate Trianionic Ligand Scaffold with Mixed O, N, and C Donor Atoms: Synthesis, Structures, Photophysical Properties, and Material Applications
• Authors of publication: Chen, Daqing; Li, Kai; Guan, Xiangguo; Cheng, Gang; Yang, Chen; Che, Chi-Ming
• Journal of publication: Organometallics
• Year of publication: 2017
• Journal volume: 36
• Journal issue: 7
• Pages of publication: 1331
• a: 19.6387 ± 0.0007 Å
• b: 16.5603 ± 0.0006 Å
• c: 33.7493 ± 0.0011 Å
• α: 90°
• β: 103.028 ± 0.001°
• γ: 90°
• Cell volume: 10693.5 ± 0.6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0287
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.0769
• Weighted residual factors for all reflections included in the refinement: 0.0769
• Goodness-of-fit parameter for all reflections included in the refinement: 1.213
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No