Crystallography Open Database

Information card for entry 4131903

4131902 << 4131903 >> 4131904

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Coordinates	4131903.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C184 H132 Eu4 F36 N12 O34
Calculated formula	C184 H132 Eu4 F36 N12 O34
SMILES	c1(ccccc1)[C@@H]1[N]2[Eu]345678([N]9=C(OC[C@@H]9c9ccccc9)c9[n]3c(C=2OC1)ccc9)[O]=C(c1cc(ccc1)C1C=C(C(F)(F)F)O[Eu]239%10([N]%11=C(c%12[n]2c(C2=[N]3[C@@H](c3ccccc3)CO2)ccc%12)OC[C@@H]%11c2ccccc2)([O]=1)([O]=C(C=C(C(F)(F)F)O9)c1cc(ccc1)C(C=C(O6)C(F)(F)F)=[O]5)[O]=C(c1cc(ccc1)C1C=C(C(F)(F)F)O[Eu]23569([N]%11=C(c%12[n]2c(C2=[N]3[C@@H](c3ccccc3)CO2)ccc%12)OC[C@@H]%11c2ccccc2)([O]=C(C=C(C(F)(F)F)O5)c2cc(ccc2)C2=[O][Eu]35%11%12([N]%13=C(OC[C@@H]%13c%13ccccc%13)c%13[n]3c(C3=[N]5[C@@H](c5ccccc5)CO3)ccc%13)(OC(=C2)C(F)(F)F)([O]=C(C=C(O%11)C(F)(F)F)c2cc(ccc2)C(C=C(C(F)(F)F)O9)=[O]6)[O]=C(C=C(O%12)C(F)(F)F)c2cc(ccc2)C(C=C(O8)C(F)(F)F)=[O]7)[O]=1)C=C(C(F)(F)F)O%10)C=C(O4)C(F)(F)F.C(C)OCC.C(C)OCC
Title of publication	Ligand-to-Ligand Interactions That Direct Formation of D<sub>2</sub>-Symmetrical Alternating Circular Helicate.
Authors of publication	Bing, Tan Yan; Kawai, Tsuyoshi; Yuasa, Junpei
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	10
Pages of publication	3683 - 3689
a	25.7603 ± 0.0005 Å
b	35.035 ± 0.0006 Å
c	12.4435 ± 0.0002 Å
α	90°
β	101.626 ± 0.007°
γ	90°
Cell volume	11000 ± 0.4 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 K
Number of distinct elements	6
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0228
Residual factor for significantly intense reflections	0.0221
Weighted residual factors for significantly intense reflections	0.0498
Weighted residual factors for all reflections included in the refinement	0.05
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
241995 (current)	2019-11-25	cif/ Adding structures of 4131903 via cif-deposit CGI script.	4131903.cif