Information card for entry 7214719

Structure parameters

• Formula: C58 H54 Cu N12 O18
• Calculated formula: C58 H54 Cu N12 O18
• SMILES: C1(=[O][Cu]2(O1)([n]1c(N)nccc1)(OC(=[O]2)c1c(cccc1)O)[n]1c(N)nccc1)c1ccccc1O.C(=O)(c1ccccc1O)O.C(=O)(c1c(cccc1)O)O.c1(ncccn1)N.C(=O)(c1c(cccc1)O)O.C(=O)(c1c(cccc1)O)O.c1(ncccn1)N
• Title of publication: Comprehensive studies of non-covalent interactions within four new Cu(ii) supramolecules
• Authors of publication: Mirzaei, M.; Eshtiagh-Hosseini, H.; Chahkandi, M.; Alfi, N.; Shokrollahi, A.; Shokrollahi, N.; Janiak, A.
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 24
• Pages of publication: 8468
• a: 7.6075 ± 0.0002 Å
• b: 9.9472 ± 0.0004 Å
• c: 20.8858 ± 0.0008 Å
• α: 81.235 ± 0.003°
• β: 82.268 ± 0.003°
• γ: 72.818 ± 0.003°
• Cell volume: 1485.61 ± 0.09 ų
• Cell temperature: 295.5 ± 0.1 K
• Ambient diffraction temperature: 295.5 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.044
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0991
• Weighted residual factors for all reflections included in the refinement: 0.1032
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No