Information card for entry 4103190

Structure parameters

• Formula: C81 H52 B Cu F20 N2 O P2
• Calculated formula: C81 H52 B Cu F20 N2 O P2
• SMILES: O1c2c3[P]([Cu]4([P](c5cccc(c15)C(c2ccc3)(C)C)(c1ccccc1)c1ccccc1)[n]1c(ccc2c1c1[n]4c(ccc1cc2)C(C)C)C(C)C)(c1ccccc1)c1ccccc1.[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
• Title of publication: Oxygen Gas Sensing by Luminescence Quenching in Crystals of Cu(xantphos)(phen)+ Complexes
• Authors of publication: Conor S. Smith; Charles W. Branham; Brian J. Marquardt; Kent R. Mann
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 14079 - 14085
• a: 11.086 ± 0.0012 Å
• b: 17.201 ± 0.0018 Å
• c: 19.803 ± 0.002 Å
• α: 76.694 ± 0.002°
• β: 73.782 ± 0.002°
• γ: 88.21 ± 0.002°
• Cell volume: 3526.4 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0903
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1051
• Weighted residual factors for all reflections included in the refinement: 0.1279
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No