Information card for entry 4302142

Structure parameters

• Formula: C30 H40 Ce K N22 O29 Re2
• Calculated formula: C30 H40 Ce K N22 O29 Re2
• SMILES: [Ce]1234([O]=C5N6C7N8C(=O)N9C7N5CN5C(=[O]1)N1C7N(C(=O)N(C9)C57)CN5C7N(C1)C(=[O]2)N1C7N(C5=O)CN2C5N(C1)C(=[O]3)N1C5N(C2=O)CN2C3N(C1)C(=[O]4)N(C3N(C2=O)C8)C6)(ON(=O)=O)(ON(=O)=O)([OH2])[OH2].[K+].[Re](=O)(=O)(=O)[O-].[Re](=O)(=O)(=O)[O-].O.O.O
• Title of publication: Lanthanide Complexes with Cucurbit[n]urils (n= 5, 6, 7) and Perrhenate Ligands: New Examples of Encapsulation of Perrhenate Anions
• Authors of publication: Pierre Thuéry
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 4497 - 4513
• a: 20.052 ± 0.0004 Å
• b: 19.9954 ± 0.0006 Å
• c: 11.5863 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4645.5 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0325
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.073
• Weighted residual factors for all reflections included in the refinement: 0.0743
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No