Information card for entry 7023477

Structure parameters

• Formula: C81 H67 Cl9 Cu F6 O2 P5
• Calculated formula: C81 H67 Cl9 Cu F6 O2 P5
• SMILES: [Cu]12([P](c3ccccc3)(c3ccccc3)c3c4Oc5c(C(c4ccc3)(C)C)cccc5[P]1(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1c3Oc4c(C(c3ccc1)(C)C)cccc4[P]2(c1ccccc1)c1ccccc1.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Phosphorescent properties of metal-free diphosphine ligands and effects of copper binding.
• Authors of publication: Yuasa, Junpei; Dan, Misato; Kawai, Tsuyoshi
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 45
• Pages of publication: 16096 - 16101
• a: 12.7325 ± 0.0003 Å
• b: 15.0023 ± 0.0003 Å
• c: 20.8003 ± 0.0004 Å
• α: 77.772 ± 0.0007°
• β: 85.6379 ± 0.0007°
• γ: 86.0554 ± 0.0007°
• Cell volume: 3866.15 ± 0.14 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for all reflections included in the refinement: 0.0979
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No