Information card for entry 4302148

Structure parameters

• Formula: C36 H50 N27 O40 Pr2 Re3
• Calculated formula: C36 H48 N27 O40 Pr2 Re3
• SMILES: [Pr]12345([O]=C6N7C8N9C%10=[O][Pr]%11%12([O]=C%13N%14C%15N(C(=O)N%16CN%17C(=O)N%18CN%19C(=[O]2)N2CN%20C(=[O]1)N1CN6C8N%10CN6C1C%20N(C6=O)CN1C2C%19N(C1=O)CN1C%18C%17N(C1=O)CN%13C%15%16)CN1C(=O)N(C2N(C(O%11)N(C%14)C12)C9)C7)([O]=N(O%12)=O)([OH2])([OH2])([OH2])[O]=[Re](O5)(=O)=O)([O]=N(O3)=O)(ON(=[O]4)=O)([OH2])[OH2].[Re](=O)(=O)(=O)[O-].[Re](=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: 12.0575 ± 0.0003 Å
• b: 21.5172 ± 0.0008 Å
• c: 23.7178 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6153.4 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0381
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0884
• Weighted residual factors for all reflections included in the refinement: 0.0904
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No