Information card for entry 4302144

Structure parameters

• Formula: C108 H132 K2 N74 O78 Re6 Sm2
• Calculated formula: C108 H120 K2 N74 O78 Re6 Sm2
• SMILES: C12=[O][Sm]345([O]=C6N7CN2C2C8N1CN1C(=[O]5)N5C9C1N1CN8C(=[O][K]8%10%11%12%13([OH2])[OH2])N2CN2C7C7N6CN6C(=[O]3)N3C%14C6N(CN7C2=[O]8)C(=[O]%10)N%14CN2C6C(N(C(=[O]4)N6C3)C5)N(C2=[O]%11)CN9C1=[O]%12)(ON(=O)=[O]%13)(O[Re](=O)(=O)=O)([OH2])[OH2].C1(=O)N2C3C4N1CN1C(=O)N5C6C1N1CN4C(=O)N3CN3C(=O)N4CN7C(=O)N8CN9C(=O)N%10CN%11C(=O)N%12C%13C%11N(C(=O)N%13CN%11C(=O)N%13CN%14C(=O)N(C5)C5C%14N(C(=O)N5CN6C1=O)CN1C%13C%11N(C1=O)C%12)CN1C%10C9N(C1=O)CN1C8C7N(C1=O)CN1C4C3N(C1=O)C2.O.[O-][Re](=O)(=O)=O.[O-][Re](=O)(=O)=O.O.O.O.C12=[O][Sm]345([O]=C6N7CN2C2C8N1CN1C(=[O]5)N5CN9C(=[O]4)N4CN%10C(N%11CN6C6C7N7CN2C(=[O][K]2%12%13%14%15([OH2])[OH2])N8CN8C1C5N(CN1C9C4N(CN4C%10C%11N(CN6C7=[O]2)C4=[O]%12)C1=[O]%13)C8=[O]%14)O3)(ON(=O)=[O]%15)(O[Re](=O)(=O)=O)([OH2])[OH2].[O-][Re](=O)(=O)=O.[O-][Re](=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: 22.1502 ± 0.0009 Å
• b: 36.173 ± 0.002 Å
• c: 20.044 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 16060 ± 1.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.1204
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.1328
• Weighted residual factors for all reflections included in the refinement: 0.1466
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No