Information card for entry 4079295

Structure parameters

• Formula: C36 H41 Cu F3 N5
• Calculated formula: C36 H41 Cu F3 N5
• SMILES: [Cu]1([n]2ccccc2c2n1nc(c2)C(F)(F)F)=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C
• 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: 11.8209 ± 0.0011 Å
• b: 14.4304 ± 0.0014 Å
• c: 20.0438 ± 0.0018 Å
• α: 90°
• β: 104.402 ± 0.002°
• γ: 90°
• Cell volume: 3311.6 ± 0.5 ų
• Cell temperature: 128 ± 2 K
• Ambient diffraction temperature: 128 ± 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: 0.0736
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.0742
• Weighted residual factors for all reflections included in the refinement: 0.0789
• Goodness-of-fit parameter for all reflections included in the refinement: 1.447
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No