Information card for entry 4302150

Structure parameters

• Formula: C72 H112 N52 O88 Re8 Sm4
• Calculated formula: C72 H72 N52 O88 Re8 Sm4
• SMILES: C1N2C3=[O][Sm]45([O]=C6N1C1C7N6CN6C(=O)N8C9C6N6CN7C(=O)N1CN1C2C2N3CN3C(=O)N7CN%10C(=[O][Sm]%11%12([O]=C%13N%14C%15C%16N%13CN%13C(N%17C%18C%13N%13CN%16C(=O)N%15CN%15C%16C%19N(CN%20C(=[O]5)N5CN%21C(=O)N%22CN%23C(=O)N(C%17)C%17C%23N%23C(=[O][Sm]%24([O]=C%25N(C%21C%22N%25C%23)CN%21C5C%20N(C%21=O)CN%19C%15=O)(O[Re](=O)(=O)=O)(O[Re](=O)(=O)=O)(ON(=[O]%24)=O)([OH2])([OH2])[OH2])N%17CN%18C%13=O)C(=O)N%16C%14)=[O]%11)(ON(=O)=[O]%12)([OH2])([OH2])([OH2])[OH2])N5CN%11C(=O)N(C8)C8C%11N(C%11=[O][Sm]%12([O]=C6N9CN8%11)(O[Re](=O)(=O)=O)(O[Re](=O)(=O)=O)(ON(=O)=[O]%12)([OH2])([OH2])[OH2])CN6C5C%10N(C6=O)CN5C7C3N(C5=O)CN2C1=O)(ON(=[O]4)=O)([OH2])([OH2])([OH2])[OH2].[O-][Re](=O)(=O)=O.[O-][Re](=O)(=O)=O.O.O.O.[O-][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: 14.3634 ± 0.0008 Å
• b: 23.9396 ± 0.0013 Å
• c: 19.8421 ± 0.0006 Å
• α: 90°
• β: 108.873 ± 0.003°
• γ: 90°
• Cell volume: 6456 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0837
• Residual factor for significantly intense reflections: 0.0669
• Weighted residual factors for significantly intense reflections: 0.1518
• Weighted residual factors for all reflections included in the refinement: 0.158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.131
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No