Information card for entry 7113518

Structure parameters

• Formula: C86 H74 Cu2 N10 O8 S4
• Calculated formula: C86 H68 Cu2 N10 O8 S4
• SMILES: c12[N]3=Cc4c(N(S(=O)(=O)c5ccc(cc5)C)[Cu]53N(c3c(C=[N]5c5ccc(Cc6ccc([N]7=Cc8c(N(S(=O)(=O)c9ccc(cc9)C)[Cu]97N(c7c(C=[N]9c9ccc(Cc(cc1)cc2)cc9)cccc7)S(=O)(=O)c1ccc(cc1)C)cccc8)cc6)cc5)cccc3)S(=O)(=O)c1ccc(cc1)C)cccc4.C(#N)C.C(#N)C
• Title of publication: A 3D network of helicates fully assembled by ?-stacking interactions
• Authors of publication: V�zquez, Miguel; Taglietti, Angelo; Gatteschi, Dante; Sorace, Lorenzo; Sangregorio, Claudio; Gonz�lez, Ana M.; Maneiro, Marcelino; Pedrido, Rosa M.; Bermejo, Manuel R.
• Journal of publication: Chemical Communications
• Year of publication: 2003
• Journal issue: 15
• Pages of publication: 1840
• a: 17.156 ± 0.002 Å
• b: 21.443 ± 0.003 Å
• c: 41.221 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 15164 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 70
• Hermann-Mauguin space group symbol: F d d d :2
• Hall space group symbol: -F 2uv 2vw
• Residual factor for all reflections: 0.1109
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1367
• Weighted residual factors for all reflections included in the refinement: 0.168
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No