Crystallography Open Database

Information card for entry 7127331

Preview

Coordinates	7127331.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C135 F42 La2 O18 S8
Calculated formula	C135 H6 F42 La2 O18 S8
SMILES	[La]1234567([O]=C(c8cc9sc(C)c(c9cc8)C8=C(c9c(sc%10c9ccc(C9=[O][La]%11%12%13([O]=C(C=C(O%12)C(F)(F)F)c%12cc%14sc(c(C%15=C(c%16c(sc%17cc(C(C=C(O3)C(F)(F)F)=[O]1)ccc%16%17)C)C(F)(F)C(F)(F)C%15(F)F)c%14cc%12)C)([O]=C(c1ccc3c(sc(C)c3C3=C(c%12c%14ccc(cc%14sc%12C)C(=[O]4)C=C(O5)C(F)(F)F)C(F)(F)C(F)(F)C3(F)F)c1)C=C(O%11)C(F)(F)F)([O]=C(C=C(O%13)C(F)(F)F)c1cc3sc(c(c3cc1)C1=C(c3c(sc4c3ccc(c4)C(=[O]7)C=C(O2)C(F)(F)F)C)C(F)(F)C(F)(F)C1(F)F)C)(OC(C(F)(F)F)=C9)[OH]C)c%10)C)C(F)(F)C(F)(F)C8(F)F)C=C(C(F)(F)F)O6)[OH]C.[NH+](CC)(CC)CC.[NH+](CC)(CC)CC
Title of publication	Metal-directed synthesis of quadruple-stranded helical Eu(III) molecular switch: a significant improvement in photocyclization quantum yield.
Authors of publication	Zhang, Yuan; Zhou, Yanyan; Gao, Ting; Yan, Pengfei; Li, Hongfeng
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	86
Pages of publication	13213 - 13216
a	15.184 ± 0.0005 Å
b	15.6113 ± 0.0007 Å
c	47.3346 ± 0.0011 Å
α	99.304 ± 0.003°
β	91.333 ± 0.002°
γ	110.381 ± 0.003°
Cell volume	10341 ± 0.7 Å³
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.403
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
298328 (current)	2025-03-07	cif/7: Fixing Z values and formulae	7127331.cif
260604	2021-01-07	cif/ Updating files of 7127331 Original log message: Adding full bibliography for 7127331.cif.	7127331.cif
256748	2020-09-25	cif/ Adding structures of 7127331 via cif-deposit CGI script.	7127331.cif