Information card for entry 4079296

Structure parameters

• Common name: (IPr)Cu(tpta)
• Formula: C35 H40 Cu F3 N6
• Calculated formula: C35 H40 Cu F3 N6
• SMILES: C1(=[Cu]2[n]3ccccc3c3n2nc(C(F)(F)F)n3)N(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: 11.8747 ± 0.0002 Å
• b: 14.5369 ± 0.0003 Å
• c: 19.6509 ± 0.0004 Å
• α: 90°
• β: 104.921 ± 0.001°
• γ: 90°
• Cell volume: 3277.79 ± 0.11 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: 0.0549
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.0933
• Weighted residual factors for all reflections included in the refinement: 0.1063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No