Information card for entry 7034726

Structure parameters

• Formula: C15 H19 B Cl Cu F4 N3 S
• Calculated formula: C15 H19 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: 7.45273 ± 0.00018 Å
• b: 11.2448 ± 0.0003 Å
• c: 12.3634 ± 0.0003 Å
• α: 65.993 ± 0.003°
• β: 74.934 ± 0.002°
• γ: 88.273 ± 0.002°
• Cell volume: 910.58 ± 0.05 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0197
• Residual factor for significantly intense reflections: 0.0187
• Weighted residual factors for significantly intense reflections: 0.0486
• Weighted residual factors for all reflections included in the refinement: 0.0491
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No