Information card for entry 7203007

Structure parameters

• Formula: C18 H36 Er2 N6 O24 S6
• Calculated formula: C18 H36 Er2 N6 O24 S6
• SMILES: C12=[O][Er]345(O1)(OC(=[O]3)CSc1nc(nc(n1)SCC1=[O][Er]367([O]=C(CSc8nc(nc(n8)SCC(=[O]7)O6)SCC(=[O]5)O4)O3)(O1)([OH2])([OH2])[OH2])SC2)([OH2])([OH2])[OH2].O.O.O.O.O.O
• Title of publication: Versatile lanthanide coordination assemblies due to the synergistic effect of lanthanide contraction and flexibility of a flexible tricarboxylate ligand
• Authors of publication: Wang, Su-Na; Sun, Ran; Wang, Xiao-Shi; Li, Yi-Zhi; Pan, Yi; Bai, Junfeng; Scheer, Manfred; You, Xiao-Zeng
• Journal of publication: CrystEngComm
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 11
• Pages of publication: 1051
• a: 8.5663 ± 0.0011 Å
• b: 10.8794 ± 0.0015 Å
• c: 10.9674 ± 0.0015 Å
• α: 70.289 ± 0.002°
• β: 86.198 ± 0.002°
• γ: 79.714 ± 0.002°
• Cell volume: 946.7 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0322
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.076
• Weighted residual factors for all reflections included in the refinement: 0.078
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No