Information card for entry 7107475

Structure parameters

• Formula: C54 H66 Cu3 N4 O15
• Calculated formula: C54 H66 Cu3 N4 O15
• SMILES: [Cu]1234OC(=C(C(=[O]3)C)c3c(C5=C(O[Cu]67([O]=C(C(=C(O6)C)c6c(C8=C(O[Cu]9(OC(=C(C(=[O]9)C)c9c(C(=C(O2)C)C(=[O]1)C)cccc9)C)([O]=C8C)[N]12C[N]84C[N]7(C1)CN(C8)C2)C)cccc6)C)[O]=C5C)C)cccc3)C.O.O.O
• Title of publication: A templating guest sorts out a molecular triangle from a dimer-trimer constitutional dynamic library
• Authors of publication: Marzio Rancan; Alessandro Dolmella; Roberta Seraglia; Simonetta Orlandi; Silvio Quici; Lidia Armelao
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 3115
• a: 34.2239 ± 0.001 Å
• b: 23.4053 ± 0.0006 Å
• c: 15.0341 ± 0.0004 Å
• α: 90°
• β: 105.32 ± 0.003°
• γ: 90°
• Cell volume: 11614.7 ± 0.6 ų
• Cell temperature: 300.5 K
• Ambient diffraction temperature: 300.5 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0558
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0965
• Weighted residual factors for all reflections included in the refinement: 0.1026
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No