Information card for entry 7228791

Structure parameters

• Formula: C54 H35 Ir N6 O2
• Calculated formula: C54 H35 Ir N6 O2
• SMILES: c12ccccc1c1c(c3ccccc3)nc3ccccc3[n]1[Ir]132(c2ccccc2c2c(c4ccccc4)nc4ccccc4[n]12)[n]1c(c2c(cccc2)O3)oc(n1)c1ccccc1
• Title of publication: Photoluminescence and electroluminescence of deep red iridium(iii) complexes with 2,3-diphenylquinoxaline derivatives and 1,3,4-oxadiazole derivatives ligands
• Authors of publication: Jing, Yi-Ming; Zheng, You-Xuan
• Journal of publication: RSC Adv.
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 59
• Pages of publication: 37021
• a: 11.3469 ± 0.0019 Å
• b: 31.314 ± 0.005 Å
• c: 13.335 ± 0.002 Å
• α: 90°
• β: 110.451 ± 0.003°
• γ: 90°
• Cell volume: 4439.5 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 5
• 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: 0.121
• Residual factor for significantly intense reflections: 0.104
• Weighted residual factors for significantly intense reflections: 0.2567
• Weighted residual factors for all reflections included in the refinement: 0.2655
• Goodness-of-fit parameter for all reflections included in the refinement: 1.133
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No