Information card for entry 4111693

Structure parameters

• Common name: [3-(CF3),5-(Ph)PzCu]3
• Formula: C30 H18 Cu3 F9 N6
• Calculated formula: C30 H18 Cu3 F9 N6
• SMILES: [Cu]1n2[n]([Cu]n3[n]([Cu]n4[n]1c(cc4c1ccccc1)C(F)(F)F)c(cc3C(F)(F)F)c1ccccc1)c(cc2c1ccccc1)C(F)(F)F
• Title of publication: Brightly Phosphorescent Trinuclear Copper(I) Complexes of Pyrazolates: Substituent Effects on the Supramolecular Structure and Photophysics
• Authors of publication: H. V. Rasika Dias; Himashinie V. K. Diyabalanage; Maha G. Eldabaja; Oussama Elbjeirami; Manal A. Rawashdeh-Omary; Mohammad A. Omary
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 7489 - 7501
• a: 11.7498 ± 0.0004 Å
• b: 19.5123 ± 0.0007 Å
• c: 13.1595 ± 0.0005 Å
• α: 90°
• β: 90.688 ± 0.001°
• γ: 90°
• Cell volume: 3016.8 ± 0.19 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0348
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0789
• Weighted residual factors for all reflections included in the refinement: 0.0809
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No