Information card for entry 4331692

Structure parameters

• Formula: C54 H41 B Cu F4 N3 O P2
• Calculated formula: C54 H41 B Cu F4 N3 O P2
• SMILES: [Cu]12([P](c3c(Oc4c([P]1(c1ccccc1)c1ccccc1)cccc4)cccc3)(c1ccccc1)c1ccccc1)[n]1c(n(c3c1cccc3)c1ccccc1)c1[n]2cccc1.[B](F)(F)(F)[F-]
• Title of publication: Phosphorescent Cu(I) Complexes of 2-(2‘-pyridylbenzimidazolyl)benzene: Impact of Phosphine Ancillary Ligands on Electronic and Photophysical Properties of the Cu(I) Complexes
• Authors of publication: McCormick, Theresa; Jia, Wen-Li; Wang, Suning
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 1
• Pages of publication: 147 - 155
• a: 9.2812 ± 0.0016 Å
• b: 20.546 ± 0.003 Å
• c: 23.425 ± 0.004 Å
• α: 90°
• β: 90.608 ± 0.003°
• γ: 90°
• Cell volume: 4466.7 ± 1.3 ų
• Cell temperature: 453 ± 2 K
• Ambient diffraction temperature: 453 ± 2 K
• Number of distinct elements: 8
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0394
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.077
• Weighted residual factors for all reflections included in the refinement: 0.078
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No