Information card for entry 7112847

Structure parameters

• Formula: C40 H44 Cu F3 N4 O3 S
• Calculated formula: C40 H44 Cu F3 N4 O3 S
• SMILES: [Cu]1([n]2c3c4c(ccc3ccc2)ccc[n]14)=C1N(c2c(C(C)C)cccc2C(C)C)C=CN1c1c(cccc1C(C)C)C(C)C.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Synthesis and characterization of phosphorescent three-coordinate Cu(I)-NHC complexes.
• Authors of publication: Krylova, Valentina A.; Djurovich, Peter I.; Whited, Matthew T.; Thompson, Mark E.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 36
• Pages of publication: 6696 - 6698
• a: 9.26 ± 0.0019 Å
• b: 23.636 ± 0.005 Å
• c: 18.972 ± 0.004 Å
• α: 90°
• β: 96.97 ± 0.03°
• γ: 90°
• Cell volume: 4121.7 ± 1.5 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 7
• 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: 0.085
• Residual factor for significantly intense reflections: 0.0571
• Weighted residual factors for significantly intense reflections: 0.1521
• Weighted residual factors for all reflections included in the refinement: 0.1635
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No