Information card for entry 7034728

Structure parameters

• Formula: C32 H42 Cl6 Cu3 N6 S2
• Calculated formula: C32 H42 Cl6 Cu3 N6 S2
• SMILES: [Cu]123(Cl)[S](C(C[N]1(Cc1cccc[n]21)Cc1cccc[n]31)C)C.[Cu]123(Cl)[S](C(C[N]1(Cc1cccc[n]21)Cc1cccc[n]31)C)C.[Cu](Cl)(Cl)([Cl-])[Cl-]
• 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: 13.6254 ± 0.0003 Å
• b: 13.2651 ± 0.0003 Å
• c: 22.7359 ± 0.0005 Å
• α: 90°
• β: 102.954 ± 0.002°
• γ: 90°
• Cell volume: 4004.76 ± 0.16 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• 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: 0.0573
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1218
• Weighted residual factors for all reflections included in the refinement: 0.129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No