Information card for entry 2015119

Structure parameters

• Chemical name: 4,7,13,16,21,24-hexaoxa-1,10-diazoniabicyclo[8.8.8]hexacosane [7,13,21,27-tetraphenyl-3,17- dioxapentacyclo[23.3.1.1^5,9^.1^11,15^.1^9,23^]ditriaconta- 1(29),5,7,9(30),11(31),12,14,19(32),20,22,25,27-dodecaene-29,30,31,32- tetraolato]dioxouranium dimethylsulfoxide trisolvate
• Formula: C78 H96 N2 O17 S3 U
• Calculated formula: C78 H96 N2 O17 S3 U
• SMILES: [U]123(Oc4c5cc(cc4Cc4c(O1)c(cc(c4)c1ccccc1)COCc1c(O2)c(cc(c1)c1ccccc1)Cc1c(O3)c(cc(c1)c1ccccc1)COC5)c1ccccc1)(=O)=O.O1CC[NH+]2CCOCCOCC[NH+](CCOCC1)CCOCCOCC2.S(=O)(C)C.S(=O)(C)C.S(=O)(C)C
• Title of publication: Inclusion of diprotonated [2.2.2]cryptand in the cavity of uranyl-complexed <i>p</i>-phenyltetrahomodioxacalix[4]arene
• Authors of publication: Masci, Bernardo; Levi Mortera, Stefano; Thuéry, Pierre
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 11
• Pages of publication: m482 - m484
• a: 14.8955 ± 0.0005 Å
• b: 20.3681 ± 0.001 Å
• c: 24.9276 ± 0.0011 Å
• α: 90°
• β: 106.169 ± 0.003°
• γ: 90°
• Cell volume: 7263.7 ± 0.5 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0745
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1348
• Weighted residual factors for all reflections included in the refinement: 0.1458
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes