Information card for entry 4307026

Structure parameters

• Chemical name: 2,9-di-tert-butyl-1,10-phenanthroline copper(I) triflate
• Formula: C21 H24 Cu F3 N2 O3 S
• Calculated formula: C21 H24 Cu F3 N2 O3 S
• SMILES: [Cu]1([n]2c(ccc3ccc4ccc([n]1c4c23)C(C)(C)C)C(C)(C)C)OS(=O)(=O)C(F)(F)F
• Title of publication: Facile Oxidation-Based Synthesis of Sterically Encumbered Four-Coordinate Bis(2,9-di-tert-butyl-1,10-phenanthroline)copper(I) and Related Three-Coordinate Copper(I) Complexes
• Authors of publication: Bhavesh A. Gandhi; Omar Green; Judith N. Burstyn
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 3816 - 3825
• a: 11.1025 ± 0.0007 Å
• b: 10.3858 ± 0.0007 Å
• c: 19.158 ± 0.0012 Å
• α: 90°
• β: 97.848 ± 0.001°
• γ: 90°
• Cell volume: 2188.4 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0375
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0787
• Weighted residual factors for all reflections included in the refinement: 0.0827
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No