Information card for entry 4347700

Structure parameters

• Common name: capscorp1
• Chemical name: capscorp1
• Formula: C26 H42 B Cu F3 N6 O
• Calculated formula: C26 H42 B Cu F3 N6 O
• SMILES: Cc1cc(C(C)(C)C)[n]2n1[BH]1n3c(C)cc(C(C)(C)C)[n]3[Cu]2([n]2c(cc(C)n12)C(C)(C)C)OCC(F)(F)F
• Title of publication: Synthesis, Radical Reactivity, and Thermochemistry of Monomeric Cu(II) Alkoxide Complexes Relevant to Cu/Radical Alcohol Oxidation Catalysis.
• Authors of publication: Porter, Thomas R.; Capitao, Dany; Kaminsky, Werner; Qian, Zhaoshen; Mayer, James M.
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 11
• Pages of publication: 5467 - 5475
• a: 9.6817 ± 0.0016 Å
• b: 34.735 ± 0.006 Å
• c: 9.6425 ± 0.0016 Å
• α: 90°
• β: 115.495 ± 0.01°
• γ: 90°
• Cell volume: 2926.9 ± 0.9 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.0804
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.0742
• Weighted residual factors for all reflections included in the refinement: 0.0855
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No