Information card for entry 4105429

Structure parameters

• Formula: C62 H52 B Co F15 N O
• Calculated formula: C62 H52 B Co F15 N O
• SMILES: [Co]12345678([c]9([c]3([c]1([c]4([c]59C)C)C)C)C)[c]1([c]2([c]6([c]7([c]81C)C)C)C)C.Fc1c(F)c(c(c(F)c1F)[B](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)O/C(=C/C(=N\c1c(C)cc(cc1C)C)c1ccccc1)c1ccccc1)F
• Title of publication: Reduction of Pentavalent Uranyl to U(IV) Facilitated by Oxo Functionalization
• Authors of publication: David D. Schnaars; Guang Wu; Trevor W. Hayton
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 17532 - 17533
• a: 12.9855 ± 0.0013 Å
• b: 22.378 ± 0.002 Å
• c: 18.4525 ± 0.0019 Å
• α: 90°
• β: 90.33 ± 0.002°
• γ: 90°
• Cell volume: 5362 ± 0.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1394
• Residual factor for significantly intense reflections: 0.0915
• Weighted residual factors for significantly intense reflections: 0.1742
• Weighted residual factors for all reflections included in the refinement: 0.1929
• Goodness-of-fit parameter for all reflections included in the refinement: 1.136
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No