Information card for entry 7040083

Structure parameters

• Formula: C51 H40 Ir N3 O6
• Calculated formula: C51 H40 Ir N3 O6
• SMILES: [Ir]123([n]4c(c5c(=O)oc6c(c25)cccc6)cccc4)([n]2c(c4c(=O)oc5c(c34)cccc5)cccc2)[O]=C(c2ccc3n(c4c(c3c2)cccc4)CCCC)C=C(O1)CCC=C
• Title of publication: Highly efficient phosphorescent materials based on Ir(iii) complexes-grafted on a polyhedral oligomeric silsesquioxane core.
• Authors of publication: Yu, Tianzhi; Xu, Zixuan; Su, Wenming; Zhao, Yuling; Zhang, Hui; Bao, Yanjun
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 34
• Pages of publication: 13491 - 13502
• a: 10.0465 ± 0.0006 Å
• b: 30.8172 ± 0.0015 Å
• c: 13.939 ± 0.0011 Å
• α: 90°
• β: 98.719 ± 0.002°
• γ: 90°
• Cell volume: 4265.7 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.1136
• Residual factor for significantly intense reflections: 0.062
• Weighted residual factors for significantly intense reflections: 0.108
• Weighted residual factors for all reflections included in the refinement: 0.1278
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No