Information card for entry 7021230

Structure parameters

• Formula: C40 Na35 O339 P40 U40
• Calculated formula: C40 Na22.8 O349.6 P40 U40
• SMILES: [U]12345([O]6[U]789(=O)([O]26)(=O)OP2(O[U]6%10%11([O]%12[U]%13%14%15(OP%16(O[U]%17%18%19([O]%20[U]%21%22([O]%17%20)(=O)([O]%17[U]%20%23%24(=O)([O]%21%17)(OP%17(O[U]%21%25%26(=O)(=O)([O]%27[U]%28%29%30([O]%31[U]%32%33%34(=O)([O]%28%31)(OP%28(O[U]%31%35%36([O]%37[U]%38%39%40(=O)(OP%41(=O)O[U]%42%43%44([O]%45[U]%46%47([O]%48[U]%49%50%51(OP%52(O[U]%53%54(=O)([O]1[O]3%53)(=O)(OP(C%52(O)C)(=O)O%49)[O]1[U]3%49([O]8[O]93)(=O)([O]%541)(=O)OP1(O[U]389([O]%52[U]%53%54%55([O]3%52)(=O)(OP3(O[U]%52%56([O]%10[O]%11%52)(=O)(=O)(OP(C3(O)C)(O%53)=O)[O]3[U]%10%11([O]%14[O]%15%10)(=O)(OP%10(=O)O[U]%14%15%52([O]%53[U]%57%58([O]%59[U]%60%61%62(OP%63(=O)O[U]%64%65%66([O]%67[U]%68%69([O]%70[U]%71%72%73([O]%68%70)(=O)(=O)OP%68(O[U]%70%74(=O)([O]%35[O]%36%70)(=O)(OP(C%68(O)C)(=O)O%71)[O]%35[U]%36%68([O]%39[O]%40%36)(=O)(OP%36(O[U]%39%40%70(=O)([O]%71[U]%75%76([O]%39%71)(=O)(OP%39(O[U]%71%77([O]%43[O]%44%77)([O]%50[O]%51%71)(=O)(=O)OP(=O)(O%75)C%39(O)C)O)([O]%39[U]%43%44(=O)(=O)([O]%76%39)(OP%39(O[U]%50%51(=O)([O]8[O]9%50)(=O)(OP(C%39(O)C)(O%43)=O)[O]8[U]9%39([O]%54[O]%559)(=O)([O]%518)(OP8(=O)O[U]9%43([O]%15[O]%529)([O]%61[O]%62%43)(=O)(=O)OP(O%39)(=O)C8(O)C)=O)=O)[O]8[U]9%15([O]%40[O]%709)(=O)(OP9(O[U]%39%40([O]%72[O]%73%40)([O]%65[O]%66%39)(=O)(=O)OP(=O)(O%15)C9(O)C)=O)([O]%448)=O)=O)(=O)OP(C%36(O)C)(O%68)=O)=O)(=O)[O]%74%35)=O)([O]%64%67)(=O)(=O)OP8(O[U]9%15([O]%33[O]%349)(=O)([O]%25[O]%26%15)(OP(=O)(O%69)C8(O)C)=O)=O)(=O)(=O)OP(C%63(O)C)(O%60)=O)(=O)(=O)[O]%57%59)(=O)([O]%14%53)(=O)OP8(O[U]9%14([O]%18[O]%199)(=O)([O]%23[O]%24%14)(OP(=O)(O%58)C8(O)C)=O)=O)(=O)(=O)OP(C%10(O)C)(O%11)=O)(=O)[O]%563)=O)=O)(=O)(OP(=O)(O%49)C1(O)C)=O)=O)=O)([O]%46%48)(=O)=O)([O]%42%45)(=O)(=O)OP(O%29)(=O)C(P(=O)(O%30)O%47)(O)C)(=O)(=O)OP(C%41(O)C)(O%38)=O)(=O)[O]%31%37)(=O)(=O)OP(C%28(O)C)(O%32)=O)=O)=O)(=O)([O]%21%27)=O)OP(C%17(O)C)(O%20)=O)=O)=O)(OP(=O)(O5)C(P(O%22)(O4)=O)(O)C)=O)(=O)(=O)OP(C%16(O)C)(O%13)=O)=O)([O]6%12)(=O)=O)(=O)(=O)OP(C2(O)C)(=O)O7)=O)(=O)=O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: Cage clusters built from uranyl ions bridged through peroxo and 1-hydroxyethane-1,1-diphosphonic acid ligands.
• Authors of publication: Liao, Zuolei; Ling, Jie; Reinke, Laura R.; Szymanowski, Jennifer E. S.; Sigmon, Ginger E.; Burns, Peter C.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 19
• Pages of publication: 6793 - 6802
• a: 22.627 ± 0.002 Å
• b: 28.299 ± 0.003 Å
• c: 46.401 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 29712 ± 5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 44
• Hermann-Mauguin space group symbol: I m m 2
• Hall space group symbol: I 2 -2
• Residual factor for all reflections: 0.0936
• Residual factor for significantly intense reflections: 0.0614
• Weighted residual factors for significantly intense reflections: 0.1917
• Weighted residual factors for all reflections included in the refinement: 0.2144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No