Information card for entry 4079294

Structure parameters

• Formula: C38 H41 Cu F6 N4
• Calculated formula: C38 H41 Cu F6 N4
• SMILES: c1(cc(c2c3cccc[n]3[Cu](=C3N(C=CN3c3c(cccc3C(C)C)C(C)C)c3c(cccc3C(C)C)C(C)C)[n]12)C(F)(F)F)C(F)(F)F
• Title of publication: Structural and Photophysical Studies of Phosphorescent Three-Coordinate Copper(I) Complexes Supported by an N-Heterocyclic Carbene Ligand
• Authors of publication: Krylova, Valentina A.; Djurovich, Peter I.; Aronson, Jacob W.; Haiges, Ralf; Whited, Matthew T.; Thompson, Mark E.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 22
• Pages of publication: 7983
• a: 21.3154 ± 0.0008 Å
• b: 18.0984 ± 0.0007 Å
• c: 21.5042 ± 0.0008 Å
• α: 90°
• β: 119.441 ± 0.001°
• γ: 90°
• Cell volume: 7224.5 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0482
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0835
• Weighted residual factors for all reflections included in the refinement: 0.0923
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No