Information card for entry 7021509

Structure parameters

• Formula: C64 H26 Cu5 F54 N13 O
• Calculated formula: C64 H26 Cu5 F54 N13 O
• SMILES: C(C(c1c2c(c(c(c(c2F)F)F)F)n2[n]1[Cu]1n3c(C(C(F)(F)F)(F)F)c4c(c(c(c(c4F)F)F)F)[n]3[Cu]n3c4c(c(C(C(F)(F)F)(F)F)[n]3[Cu](n3c(C(C(F)(F)F)(F)F)c5c(c(c(c(c5F)F)F)F)[n]3[Cu]n3c5c(c(C(C(F)(F)F)(F)F)[n]13)c(c(c(c5F)F)F)F)[n]1c(C(F)(F)C(F)(F)F)c3c(c(c(c(c3F)F)F)F)n1[Cu]2)c(c(c(c4F)F)F)F)(F)F)(F)(F)F.O(CC)CC.[NH+](CC)(CC)CC
• Title of publication: Tuning stoichiometry and supramolecular assembly in perfluorinated indazolato coinage metal complexes.
• Authors of publication: Kleinwächter, Michael; Vendier, Laure; Dinoi, Chiara; Etienne, Michel
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 28
• Pages of publication: 10102 - 10105
• a: 22.0065 ± 0.0012 Å
• b: 13.1308 ± 0.0009 Å
• c: 27.0131 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7805.8 ± 0.9 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0723
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1226
• Weighted residual factors for all reflections included in the refinement: 0.139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No