Information card for entry 7037078

Structure parameters

• Chemical name: [(Cu2+(14aneNSNS)] ClO4 -
• Formula: C10 H22 Cl2 Cu N2 O8 S2
• Calculated formula: C10 H22 Cl2 Cu N2 O8 S2
• SMILES: C1C[S]2[Cu]34[NH]1CCC[S]4CC[NH]3CCC2.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O
• Title of publication: Blue copper protein analogue: synthesis and characterization of copper complexes of the N2S2 macrocycle 1,8-dithia-4,11-diazacyclotetradecane.
• Authors of publication: Walker, Tia L.; Mula, Sam; Malasi, Wilhelm; Engle, James T.; Ziegler, Christopher J.; van der Est, Art; Modarelli, Jody; Taschner, Michael J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 46
• Pages of publication: 20200 - 20206
• a: 6.944 ± 0.003 Å
• b: 8.158 ± 0.003 Å
• c: 9.443 ± 0.004 Å
• α: 98.389 ± 0.004°
• β: 111.364 ± 0.003°
• γ: 110.445 ± 0.004°
• Cell volume: 443.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0277
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.094
• Weighted residual factors for all reflections included in the refinement: 0.095
• Goodness-of-fit parameter for all reflections included in the refinement: 0.839
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No