Information card for entry 7034725

Structure parameters

• Formula: C14 H18 B Cl Cu F4 N4
• Calculated formula: C14 H18 B Cl Cu F4 N4
• SMILES: [Cu]123(Cl)[N](CC[NH2]1)(Cc1cccc[n]21)Cc1cccc[n]31.[B](F)(F)(F)[F-]
• 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: 8.92176 ± 0.00015 Å
• b: 12.8949 ± 0.0003 Å
• c: 14.9606 ± 0.0003 Å
• α: 90°
• β: 102.057 ± 0.0019°
• γ: 90°
• Cell volume: 1683.18 ± 0.06 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0305
• Residual factor for significantly intense reflections: 0.0257
• Weighted residual factors for significantly intense reflections: 0.0675
• Weighted residual factors for all reflections included in the refinement: 0.0693
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No