Information card for entry 4307021

Structure parameters

• Chemical name: bis(2,9-di-tert-butyl-1,10-phenanthroline)copper(I) perfluorotetraphenylborate dichloromethane
• Formula: C65 H50 B Cl2 Cu F20 N4
• Calculated formula: C65 H50 B Cl2 Cu F20 N4
• SMILES: [Cu]12([n]3c(ccc4ccc5ccc([n]1c5c34)C(C)(C)C)C(C)(C)C)[n]1c(ccc3ccc4ccc([n]2c4c13)C(C)(C)C)C(C)(C)C.ClCCl.Fc1c(c(F)c(F)c(F)c1F)[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
• 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: 14.7039 ± 0.0014 Å
• b: 25.882 ± 0.003 Å
• c: 16.7036 ± 0.0016 Å
• α: 90°
• β: 108.057 ± 0.002°
• γ: 90°
• Cell volume: 6043.7 ± 1.1 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0882
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1274
• Weighted residual factors for all reflections included in the refinement: 0.1447
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No