Information card for entry 4307028

Structure parameters

• Chemical name: 2,9-di-tert-butyl-1,10-phenanthroline copper(I) acetonitrilato hexafluorophosphate
• Formula: C22 H27 Cu F6 N3 P
• Calculated formula: C22 H27 Cu F6 N3 P
• SMILES: [Cu]1([n]2c(ccc3ccc4ccc([n]1c4c23)C(C)(C)C)C(C)(C)C)[N]#CC.[P](F)(F)(F)(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: 14.3921 ± 0.0007 Å
• b: 15.0667 ± 0.0008 Å
• c: 11.6954 ± 0.0006 Å
• α: 90°
• β: 112.52 ± 0.001°
• γ: 90°
• Cell volume: 2342.7 ± 0.2 ų
• Cell temperature: 273 ± 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: 0.0439
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1152
• Weighted residual factors for all reflections included in the refinement: 0.1174
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No