Information card for entry 4307020

Structure parameters

• Chemical name: bis(2,9-di-tert-butyl-1,10-phenanthroline)copper(I) perfluorotetraphenylborate
• Formula: C64 H48 B Cu F20 N4
• Calculated formula: C64 H48 B 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.Fc1c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)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: 11.8246 ± 0.0005 Å
• b: 17.8044 ± 0.0008 Å
• c: 27.1111 ± 0.0012 Å
• α: 90°
• β: 90.167 ± 0.001°
• γ: 90°
• Cell volume: 5707.7 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0365
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0752
• Weighted residual factors for all reflections included in the refinement: 0.0797
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No