Information card for entry 1548314

Structure parameters

• Formula: C36 H246 I K11.5 Mo48 N3 Na0.5 O220 S36
• Calculated formula: C32.5 I K10 Mo48 N3 O218.8 S36
• SMILES: C12=[O]3[Mo]456(=O)[O]7[Mo]89%10%11O[Mo]%13%14(=O)O[Mo]%15%16(=O)O[Mo]%17%18%19%20[O]8[Mo]8%21%227(=O)[O]%17[Mo]7%17(=O)([O]8[Mo]([O]4%21)(=O)(O[Mo]48(S[Mo]%21%23(S4)([O]4C%24=C(C(=[O]%18)C%24=[O]78)[O]7[Mo]8(O[Mo]%187(S[Mo]4(O%21)(S%18)(O%23)=O)(O8)=O)(S%15)S%16)=O)(O%17)=O)O[Mo]43(S[Mo]37(S4)([O]4C2=C(C1=[O]9)[O]1[Mo]2(=O)(O[Mo]81(S[Mo]4(S8)(O3)(O7))O2)(S%13)S%14)=O)(O6)=O)O[Mo]12(O%19)(=O)[O]=C3C4=[O]6[Mo]7(S1)(S2)(=O)O[Mo]16(=O)(S[Mo]26([O](C4=C3[O])[Mo]3(O2)(O6)(S[Mo]2(O[Mo]4689[O]%13[Mo]%14%15%16%17([O]8[Mo]8%18%19(O[Mo]%21%23(OC%24=C%25C(=[O]%26[Mo]%27%28(S[Mo](O%11)(O5)(S%28)=O)(O[Mo]5%26(S[Mo]%26%28([O]%25[Mo](O%26)(S%21)(S%23)(O%28)=O)(S5)=O)(O%27)=O)=O)C%24=O)(=O)O[Mo]5%11([O]%14%19)([O]%14=C%19C%21=[O]%23[Mo]%24%25%26(O[Mo]%27%23(O%24)(=O)S[Mo]%23%24(O[Mo]%28(=O)(O%23)([O]%24C%21=C%19[O]%18)S[Mo](=O)(O[Mo]%18(O4)(=O)S[Mo]4%19([O]%21=C%23C(=[O]6)C6=C%23[O]%23[Mo]%24%30(S[Mo]%21(=O)(O4)(O%19)S%24)O[Mo]4%23(S[Mo]%19%21([O]6[Mo]%13([O]%15[Mo]([O]%175)(O%19)(O[Mo]%14(O%11)(S%25)(S%26)=O)=O)(O2)(=O)O%21)(S4)=O)(O%30)=O)(=O)S%18)(O8)S%28)(=O)S%27)=O)=O)=O[K]([O]=%10)([O]=9)([O]=%16)([O]=%20)([O]=%22)([OH2])([OH2])[OH2])[OH2])(S3)=O)=O)(=O)S1)O7.O.[K+].[K+].[K+].O.[I-].[K+].[K+].O.O.O.O.O.[N+](C)(C)(C)C.[N+](C)(C)(C)C.[K+].O.O.O.O.[K+].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.O.O.[K+].O.O.[K+].O.O.O.O.O.O.O.O.O.O.[N+](C)(C)(C)C.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: Discovery of gigantic molecular nanostructures using a flow reaction array as a search engine
• Authors of publication: Hong-Ying Zang; Andreu Ruiz de la Oliva; Haralampos N. Miras; De-Liang Long; Roy T. McBurney; Leroy Cronin
• Journal of publication: Nature Communications
• Year of publication: 2014
• Journal volume: 5
• Pages of publication: 3715
• a: 26.0429 ± 0.0007 Å
• b: 29.3416 ± 0.0008 Å
• c: 47.0393 ± 0.0013 Å
• α: 90°
• β: 90.04 ± 0.002°
• γ: 90°
• Cell volume: 35944.6 ± 1.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 9
• 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: 0.0821
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1398
• Weighted residual factors for all reflections included in the refinement: 0.1623
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No