Information card for entry 4307022

Structure parameters

• Chemical name: bis(2,9-di-tert-butyl-1,10-phenanthroline)copper(I) tetrafluoroborate dichloromethane
• Formula: C41 H50 B Cl2 Cu F4 N4
• Calculated formula: C41 H50 B Cl2 Cu F4 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.[B](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: 14.7544 ± 0.0009 Å
• b: 15.1383 ± 0.0009 Å
• c: 17.9557 ± 0.0011 Å
• α: 90.459 ± 0.0011°
• β: 91.19 ± 0.0012°
• γ: 98.885 ± 0.0012°
• Cell volume: 3961.3 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0637
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.1425
• Weighted residual factors for all reflections included in the refinement: 0.1489
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No