Information card for entry 4305907

Structure parameters

• Formula: C84 H176 Br8 N50 O77 Yb4
• Calculated formula: C84 H86 Br8 N50 O77 Yb4
• SMILES: [Br-].[Br-].[Br-].[Br-].C1(=O)N2C3C4N1CN1C5N6C7C1N1CN4C(=O)N3CN3C(=O)N4CN8C(=O)N9CN%10C(=O)N%11CN%12C(=O)N(CN7C1=O)C1C%12N7C(N1C6)=[O][Yb]16%12%13([O]=5)([OH]5[Yb]%14%15%16([OH2])([O]=C%17N(CN%18C(=O)N(C7)C%11C%10%18)C9C8N%17CN7C(=[O]%14)N(C3C47)C2)([OH]1[Yb]1234([O]=C7N8CN9C(=O)N%10C%11C9N9C(=O)N%11CN%11C(=O)N%14CN%17C(=O)N%18CN%19C(=O)N%20CN%21C(=O)N%22CN%23C(=O)N(C9)C8C%23N7CN7C(N(C%21C%227)CN7C(=O)N(C%19C%207)CN7C8N(C%17C%187)CN7C(N(C%11C%147)C%10)=[O][Yb]5([OH2])([OH]%13)([OH]%152)([O]=8)([OH]63)[O]=C(c2ccncc2)O4)=[O]1)([OH]%16)[OH2])[O]=C(c1ccncc1)O%12)[OH2].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.[Br-].[Br-].[Br-].[Br-].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: Sandwich-Type Tetranuclear Lanthanide Complexes with Cucurbit[6]uril: From Molecular Compounds to Coordination Polymers
• Authors of publication: Olga A. Gerasko; Ekaterina A. Mainicheva; Marina I. Naumova; Marco Neumaier; Manfred M. Kappes; Sergey Lebedkin; Dieter Fenske; Vladimir P. Fedin
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 8869 - 8880
• a: 16.533 ± 0.003 Å
• b: 31.877 ± 0.006 Å
• c: 14.127 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7445 ± 3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0368
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0604
• Weighted residual factors for all reflections included in the refinement: 0.0615
• Goodness-of-fit parameter for all reflections included in the refinement: 1.171
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No