Information card for entry 4118926

Structure parameters

• Formula: C86 H456 Mo84 N2.5 Na43.5 O416 S48
• Calculated formula: C48 H72 Mo84 Na7.92 O298.48 S48
• SMILES: [Mo]12345([Mo]678(S1)([S]2[Mo]129%10([O]6[Mo]6(=O)(=O)([O]%11[Mo]([O]%12[Mo]%13%14%15%16([Mo]%17%18%19(S%13)([S]%14[Mo]%13%14%20([O]%15[Mo]%11%12(=O)(=O)OC(=[O]%16)C)([O]%17[Mo]%11%12%15%16([Mo]%17%21(S%11)([S]%18%12)([O]%19[Mo]%11(=O)(=O)([O]%12[Mo]([O]%18[Mo]%19%22%23%24([Mo]%25%26%27(S%19)([S]%22[Mo]%19%22%28([O]%23[Mo]%12%18(=O)(=O)OC(=[O]%24)C)([O]%25[Mo]%12%18%23%24([Mo]%25%29(S%12)([S]%26%18)([O]%27[Mo]%12(=O)(=O)([O]%18[Mo]([O]%26[Mo]%27%30%31%32([Mo]%33%34%35(S%27)([S]%30[Mo]%27%30%36([O]%31[Mo]%18%26(=O)(=O)OC(=[O]%32)C)([O]%33[Mo]%18%26%31%32([Mo]%33%37(S%18)([S]%34%26)([O]%35[Mo]%18(=O)(=O)([O]%26[Mo]([O]%34[Mo]%35%38%39%40([Mo]%41%42%43([S]%44[Mo]%45%46%47%48([Mo]%49%50%44([O]%44[Mo]%51([O]([Mo]%52%53([O]%54[Mo]%55%56%57%58([O]%59[Mo]%60%61%62([Mo]%63%64%65([O]%66[Mo]%67([O]([Mo]%68%69([O]%70[Mo]%71%72([O]31)([Mo]13(S%71)([S]4%72)([O]5[Mo]4(=O)(=O)([O]5[Mo]([O]%71[Mo]%72%73%74%75([Mo]%76%77%78(S%72)([S]%73[Mo]%72%73%79([O]%74[Mo]5%71(=O)(=O)OC(=[O]%75)C)([O]%76[Mo]5%71%74([S]%79[Mo]%75%76%72(S%73)([O]5[Mo]5(=O)(=O)([O]%72[Mo]([O]%73[Mo]%79%19(S%22)([S]%28%23)([O]%24[Mo]%72%73(=O)(=O)OC(=[O]%79)C)O)(=O)(=O)(=O)[O]%765)OC(=[O]%75)C)=O)([Mo]5%19(S%71)([S]%77%74)([O]%78[Mo]%22(=O)(=O)([O]%23[Mo]([O]%24[Mo]%28%71%72([Mo]([O]%42%46)(S%28)([S]%47%71)(=O)([S]%38%43)[O]%39[Mo]%26%34(=O)(=O)OC(=[O]%40)C)([O]%48[Mo]%23%24(=O)(=O)OC(=[O]%72)C)=O)(=O)(=O)(=O)[O]%19%22)OC(=[O]5)C)=O)=O)=O)=O)=O)(=O)(=O)(=O)[O]34)OC(=[O]1)C)=O)(=O)[S]%10[Mo]2%70(S9)(=O)(OC(=[O]%68)C)[O]%67%69)(=O)=O)[Mo]%66([O]%64[Mo]12%59([S]%61%63)([Mo]%54(S1)([S]%582)(=O)(OC(=[O]%52)C)[O]%51%53)=O)(=O)(=O)OC(=[O]%65)C)(=O)(=O)=O)(S%60)=O)(=O)[S]%57[Mo]12%55(S%56)([O]%62[Mo]3(=O)(=O)([O]4[Mo]([O]5[Mo]9%10%19%22([Mo]%23%24%26([O]%28[Mo]%34%38([Mo]%39%40%42([O]%43[Mo]%46([O]([Mo]%47%48([O]%16[Mo]%13(S%14)([S]%20%15)(=O)(OC(=[O]%47)C)[O]%46%48)(=O)=O)[Mo]%43([O]%40[Mo]%13%14%28([S]%38%39)([Mo]%15%16(S%13)([S]%24%14)([O]%26[Mo]%13(=O)(=O)([O]%14[Mo]([O]%20[Mo]%24%27(S%30)([S]%36%31)([O]%32[Mo]%14%20(=O)(=O)OC(=[O]%24)C)=O)(=O)(=O)(=O)[O]%16%13)OC(=[O]%15)C)=O)=O)(=O)(=O)OC(=[O]%42)C)(=O)(=O)=O)(S%34)=O)(=O)([S]%10%23)[O]%19[Mo]45(=O)(=O)OC(=[O]%22)C)(S9)=O)=O)(=O)(=O)(=O)[O]23)OC(=[O]1)C)=O)=O)(=O)=O)[Mo]%44([O]%41%49)(=O)(=O)OC(=[O]%50)C)(=O)(=O)=O)(S%45)=O)=O)(S%35)=O)=O)(=O)(=O)(=O)[O]%37%18)OC(=[O]%33)C)=O)=O)=O)=O)=O)(=O)(=O)(=O)[O]%29%12)OC(=[O]%25)C)=O)=O)=O)=O)=O)(=O)(=O)(=O)[O]%21%11)OC(=[O]%17)C)=O)=O)=O)=O)=O)(=O)(=O)(=O)[O]86)OC(=[O]7)C)=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.[Na]([OH2])([OH2])[OH2].[Na]([OH2])([OH2])[OH2].[Na]([OH2])([OH2])[OH2].[Na]([OH2])([OH2])[OH2].[Na]([OH2])([OH2])[OH2].[Na]([OH2])([OH2])[OH2].[Na]([OH2])([OH2])[OH2].[Na]([OH2])([OH2])[OH2]
• Title of publication: Cubic Box versus Spheroidal Capsule Built from Defect and Intact Pentagonal Units
• Authors of publication: Fatma Bannani; Sébastien Floquet; Nathalie Leclerc-Laronze; Mohamed Haouas; Francis Taulelle; Jérôme Marrot; Paul Kögerler; Emmanuel Cadot
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 19342 - 19345
• a: 41.4417 ± 0.0011 Å
• b: 41.4417 ± 0.0011 Å
• c: 41.4417 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 71173 ± 3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 7
• Space group number: 202
• Hermann-Mauguin space group symbol: F m -3
• Hall space group symbol: -F 2 2 3
• Residual factor for all reflections: 0.1049
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for significantly intense reflections: 0.1686
• Weighted residual factors for all reflections included in the refinement: 0.1897
• Goodness-of-fit parameter for all reflections included in the refinement: 0.911
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No