Crystallography Open Database

Information card for entry 1548314

Preview

Coordinates	1548314.cif
Original paper (by DOI)	HTML

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 Å³
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 F_obs	No

Version history

Revision	Date	Message	Files
203777 (current)	2017-11-29	cif/ Adding structures of 1548314 via cif-deposit CGI script.	1548314.cif