Information card for entry 7017060

Structure parameters

• Formula: C64 H76 N8 O28 Zn5
• Calculated formula: C64 H76 N8 O28 Zn5
• SMILES: [Zn]1234([O]5[Zn]6789[O]%10[Zn]%11([O]=Cc%12ccc%13c([O]6[Zn]6([O]=C%13)([O]3c3c(ccc(C=O)c3O2)C=[O]6)([O]=CN(C)C)[O]=CN(C)C)c%10%12)(Oc2c3[O]%11[Zn]6([O]7c7c5c(C=[O]1)ccc7C=[O]6)([O]=Cc3ccc2C=O)([O]=CN(C)C)[O]=CN(C)C)([O]9c1c([O]48)c(ccc1C=O)C=O)[O]=CN(C)C)[O]=CN(C)C.N(C=O)(C)C.N(C)(C=O)C
• Title of publication: A family of 13 tetranuclear zinc(ii)-lanthanide(iii) complexes of a [3 + 3] Schiff-base macrocycle derived from 1,4-diformyl-2,3-dihydroxybenzene.
• Authors of publication: Feltham, Humphrey L. C.; Klöwer, Frederik; Cameron, Scott A.; Larsen, David S.; Lan, Yanhua; Tropiano, Manuel; Faulkner, Stephen; Powell, Annie K.; Brooker, Sally
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 43
• Pages of publication: 11425 - 11432
• a: 13.2518 ± 0.0017 Å
• b: 15.4056 ± 0.0019 Å
• c: 18.836 ± 0.002 Å
• α: 82.352 ± 0.007°
• β: 70.545 ± 0.006°
• γ: 87.186 ± 0.007°
• Cell volume: 3593.5 ± 0.8 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 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: 0.0313
• Residual factor for significantly intense reflections: 0.0249
• Weighted residual factors for significantly intense reflections: 0.0604
• Weighted residual factors for all reflections included in the refinement: 0.0637
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No