Information card for entry 7027304

Structure parameters

• Formula: C243 H429 Cl15 N8 O94 U8
• Calculated formula: C249 Cl15 N8 O88 U8
• SMILES: c1(ccc(cc1)C(C)(C)C)COC(=O)C1(CC2(CC(C1)(C3=[O][U]145(=O)([O]=C(C6(CC(CC(C6)(C(=O)OCc6ccc(cc6)C(C)(C)C)C)(C6=[O][U]789(=O)(O6)(OC(=[O]7)C6(CC(CC(C(=O)OCc7ccc(C(C)(C)C)cc7)(C6)C)(C6=[O][U]7%10%11(=O)(O6)([O]=C(C6(CC(CC(C(=O)OCc%12ccc(cc%12)C(C)(C)C)(C)C6)(C6=[O][U]%12%13(=O)(O6)(OC2=[O]%12)(=O)[O]2[U]6%12%14(OC(=[O]%14)C%14(CC(CC(C%14)(C(=O)OCc%14ccc(cc%14)C(C)(C)C)C)(C%14=[O][U]%15%16(OC(=[O]%16)C%16(CC(CC(C%16)(C(=O)OCc%16ccc(cc%16)C(C)(C)C)C)(C%16=[O][U]%17%18(=O)(O%16)([O]=C(C%16(CC(CC(C%16)(C(=O)OCc%16ccc(cc%16)C(C)(C)C)C)(C%16=[O][U]%19%20(=O)(O%16)(OC(=[O]%20)C%16(CC(CC(C%16)(C(=O)OCc%16ccc(cc%16)C(C)(C)C)C)(C(=[O]%12)O6)C)C)(=O)[O]7[O]%10%19)C)C)O%18)(=O)[O]%11[O]9%17)C)C)(=O)([O]%14)(=O)[O]4[O]5%15)C)C)(=O)(=O)[O]%132)C)C)O8)=O)C)C)=O)C)C)O1)(O3)=O)C)C)C.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.[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.[NH+](CC)(CC)CC.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: A metal-organic molecular box obtained from self-assembling around uranyl ions
• Authors of publication: Thuéry, Pierre; Nierlich, Martine; Baldwin, Bruce W.; Komatsuzaki, Nobuko; Hirose, Takuji
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 1999
• Journal issue: 7
• Pages of publication: 1047
• a: 28.2861 ± 0.0013 Å
• b: 40.881 ± 0.003 Å
• c: 29.318 ± 0.002 Å
• α: 90°
• β: 96.882 ± 0.004°
• γ: 90°
• Cell volume: 33658 ± 4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.1465
• Weighted residual factors for significantly intense reflections: 0.2823
• Goodness-of-fit parameter for all reflections: 1.623
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No