Information card for entry 7034729

Structure parameters

• Formula: C16 H21 B Cl Cu F4 N3 S
• Calculated formula: C16 H21 B Cl Cu F4 N3 S
• Title of publication: Catalytic catechol oxidation by copper complexes: development of a structure-activity relationship.
• Authors of publication: Ording-Wenker, Erica C M; Siegler, Maxime A.; Lutz, Martin; Bouwman, Elisabeth
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 27
• Pages of publication: 12196 - 12209
• a: 13.0671 ± 0.0003 Å
• b: 20.2293 ± 0.0005 Å
• c: 7.40187 ± 0.00015 Å
• α: 90°
• β: 101.66 ± 0.002°
• γ: 90°
• Cell volume: 1916.22 ± 0.08 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 8
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.0346
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0861
• Weighted residual factors for all reflections included in the refinement: 0.0879
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No