Crystallography Open Database

Information card for entry 4131902

4131901 << 4131902 >> 4131903

Preview

Coordinates	4131902.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Formula	C184 H132 F36 N12 O34 Sm4
Calculated formula	C184 H132 F36 N12 O34 Sm4
SMILES	c1(ccccc1)[C@@H]1[N]2[Sm]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[Sm]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[Sm]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][Sm]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.CCOCC.CCOCC
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	25.759 ± 0.0005 Å
b	35.1455 ± 0.0006 Å
c	12.463 ± 0.0002 Å
α	90°
β	102.001 ± 0.007°
γ	90°
Cell volume	11036.3 ± 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	0.0268
Residual factor for significantly intense reflections	0.0252
Weighted residual factors for significantly intense reflections	0.0534
Weighted residual factors for all reflections included in the refinement	0.0538
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
301835 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure.	4131902.cif
241994	2019-11-25	cif/ Adding structures of 4131902 via cif-deposit CGI script.	4131902.cif