Information card for entry 4112627

Structure parameters

• Formula: C82 H156 N8 O48 U4
• Calculated formula: C82 H144 N8 O48 U4
• SMILES: [NH+](CC)(CC)CC.[U]1234(=O)(=O)[O]5[C@@H](C(=O)O1)[C@@H]1C(=O)O[U]67(=O)(=O)([O]8[C@H]([C@@H]9C(=O)O[U]%10%11(=O)(=O)([O]%12[C@H]([C@H]%13[C@@H]([C@H]%12C(=O)O%11)C(=O)O[U]%11%12(=O)(=O)([O]%14[C@H]([C@H](C(=O)O2)[C@@H]([C@H]%14C(=O)O%12)C(=O)O4)C(=O)O%11)OC%13=O)C(=O)O%10)OC(=O)[C@@H]9[C@H]8C(=O)O7)C(=O)O6)OC(=O)[C@@H]1[C@H]5C(=O)O3.OC.O.[NH+](CC)(CC)CC.[NH+](CC)(CC)CC.[NH+](CC)(CC)CC.[NH+](CC)(CC)CC.[NH+](CC)(CC)CC.[NH+](CC)(CC)CC.[NH+](CC)(CC)CC.OC.O
• Title of publication: Uranyl-Based Metallamacrocycles: Tri- and Tetranuclear Complexes with (2R,3R,4S,5S)-Tetrahydrofurantetracarboxylic Acid
• Authors of publication: Pierre Thuéry; Claude Villiers; Joël Jaud; Michel Ephritikhine; Bernardo Masci
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 6838 - 6839
• a: 15.9353 ± 0.0016 Å
• b: 15.9353 ± 0.0016 Å
• c: 23.817 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6047.9 ± 1.1 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 87
• Hermann-Mauguin space group symbol: I 4/m
• Hall space group symbol: -I 4
• Residual factor for all reflections: 0.1254
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for significantly intense reflections: 0.1323
• Weighted residual factors for all reflections included in the refinement: 0.1669
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No