Information card for entry 7201572

Structure parameters

• Formula: C36 H92 Er3 N9 O37
• Calculated formula: C36 H92 Er3 N9 O37
• SMILES: [Er]1234567OC(=O)C[N]84CC[N]5(CCC[N]6(CC[N]7(CCC8)CC(=O)O3)CC(=O)O2)CC(=O)O1.[Er]1234567OC(=O)C[N]84CC[N]5(CCC[N]6(CC[N]7(CCC8)CC(=O)O3)CC(=O)O2)CC(=O)O1.[Er]([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].O=N(=O)[O-].O.O.O.O.O.O.O.O.O.O
• Title of publication: Formation of a sandwich-type supercomplex through second-sphere coordination of functionalized macrocyclic polyamines
• Authors of publication: Zhu, Xiandong; Ma, Zhen; Bi, Wenhua; Wang, Yuling; Yuan, Daqiang; Cao, Rong
• Journal of publication: CrystEngComm
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 1
• Pages of publication: 19
• a: 17.9347 ± 0.0001 Å
• b: 18.1877 ± 0.0001 Å
• c: 18.3414 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5982.8 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0316
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.0522
• Weighted residual factors for all reflections included in the refinement: 0.054
• Goodness-of-fit parameter for all reflections included in the refinement: 1.152
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No