Crystallography Open Database

Information card for entry 4128335

Preview

Coordinates	4128335.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C66 H70 Ag2 F6 Ir2 N16 O6 S2
Calculated formula	C54 H52 Ag2 F6 Ir2 N10 O6 S2
SMILES	c12c3[n]4[Ir]5678([n]1c1c(n2[Ag]2n9c%10c%11[n](c%12c(n%11[Ag]2n3c2c4cccc2)cccc%12)[Ir]234%11([n]%10c%10ccccc9%10)([N]#CC)[c]9([c]2([c]3([c]4([c]%119C)C)C)C)C)cccc1)([N]#CC)[c]1([c]5([c]6([c]7([c]81C)C)C)C)C.FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-]
Title of publication	Reversible Structural Transformation between a Molecular Solomon Link and an Unusual Unsymmetrical Trefoil Knot.
Authors of publication	Zhang, Hai-Ning; Gao, Wen-Xi; Lin, Yue-Jian; Jin, Guo-Xin
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
Journal volume	141
Journal issue	40
Pages of publication	16057 - 16063
a	9.1921 ± 0.0005 Å
b	13.8664 ± 0.0007 Å
c	15.1426 ± 0.0007 Å
α	83.111 ± 0.002°
β	82.152 ± 0.002°
γ	77.693 ± 0.002°
Cell volume	1859.83 ± 0.16 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173.01 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0469
Residual factor for significantly intense reflections	0.0408
Weighted residual factors for significantly intense reflections	0.1104
Weighted residual factors for all reflections included in the refinement	0.1143
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation wavelength	1.34138 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
221458 (current)	2019-11-03	cif/ Adding structures of 4128335 via cif-deposit CGI script.	4128335.cif