Information card for entry 7037077

Structure parameters

• Chemical name: [(Cu+(14aneNSNS)] PF6 -
• Formula: C10 H22 Cu F6 N2 P S2
• Calculated formula: C10 H22 Cu F6 N2 P S2
• SMILES: C1CC[NH]2CC[S]3CCC[NH]4CC[S]1[Cu]234.[P](F)(F)(F)(F)(F)[F-]
• 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: 9.264 ± 0.003 Å
• b: 14.163 ± 0.004 Å
• c: 25.885 ± 0.008 Å
• α: 90°
• β: 96.454 ± 0.004°
• γ: 90°
• Cell volume: 3374.7 ± 1.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0909
• Residual factor for significantly intense reflections: 0.078
• Weighted residual factors for significantly intense reflections: 0.1989
• Weighted residual factors for all reflections included in the refinement: 0.2117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No