Information card for entry 4350270

Structure parameters

• Common name: [Cu(zine)2]
• Formula: C32 H44 Cu N2 O2 S2
• Calculated formula: C32 H44 Cu N2 O2 S2
• SMILES: [Cu]12([N]3c4c(c(cc(c4O1)C(C)(C)C)C(C)(C)C)SCC=3)[N]1c3c(c(cc(c3[O]2)C(C)(C)C)C(C)(C)C)SCC=1
• Title of publication: Synthesis and characterization of copper(II) complexes of cysteinyldopa and benzothiazine model ligands related to pheomelanin.
• Authors of publication: Tesema, Yohannes T.; Pham, David M.; Franz, Katherine J.
• Journal of publication: Inorganic chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 16
• Pages of publication: 6102 - 6104
• a: 12.6592 ± 0.0007 Å
• b: 8.9229 ± 0.0004 Å
• c: 14.7668 ± 0.0008 Å
• α: 90°
• β: 109.399 ± 0.004°
• γ: 90°
• Cell volume: 1573.31 ± 0.15 ų
• Cell temperature: 174 ± 2 K
• Ambient diffraction temperature: 174 ± 2 K
• Number of distinct elements: 6
• 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: 0.0552
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0862
• Weighted residual factors for all reflections included in the refinement: 0.0912
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No