Information card for entry 7024941

Structure parameters

• Common name: (Cu2(C44H56O2N4)2(NO3))NO3(PF6)2
• Chemical name: [Cu2(C44H56O2N4)2(NO3)]NO3[PF6]2
• Formula: C88 H116 Cu2 F18 N10 O10 P3
• Calculated formula: C88 H116 Cu2 F18 N10 O10 P3
• SMILES: c1(ccccc1)[N]1=Cc2c3O[Cu]41[N](c1ccccc1)=Cc1cc(C(C)(C)C)cc(c1O4)C[NH+](C)CCCCCC[NH+](Cc1cc(cc4C=[N](c5ccccc5)[Cu]5(Oc14)[N](c1ccccc1)=Cc1cc(C(C)(C)C)cc(c1O5)C[NH+](C)CCCCCC[NH+](Cc3cc(c2)C(C)(C)C)C)C(C)(C)C)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].N(=O)(=O)[O-].N(=O)(=O)[O-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Zwitterionic dicopper helicates: anion encapsulation and binding studies.
• Authors of publication: Wenzel, Marco; Bruere, Sam R.; Knapp, Quintin W.; Tasker, Peter A.; Plieger, Paul G.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 11
• Pages of publication: 2936 - 2941
• a: 20.4935 ± 0.0004 Å
• b: 24.4709 ± 0.0004 Å
• c: 38.6274 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 19371.4 ± 0.6 ų
• Cell temperature: 159 ± 2 K
• Ambient diffraction temperature: 159 ± 2 K
• Number of distinct elements: 7
• Space group number: 73
• Hermann-Mauguin space group symbol: I b c a
• Hall space group symbol: -I 2b 2c
• Residual factor for all reflections: 0.087
• Residual factor for significantly intense reflections: 0.0708
• Weighted residual factors for significantly intense reflections: 0.1742
• Weighted residual factors for all reflections included in the refinement: 0.1868
• 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