Crystallography Open Database

Information card for entry 4128337

Preview

Coordinates	4128337.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H50 F6 Ir2 N8 O6 S2
Calculated formula	C44 H50 F6 Ir2 N8 O6 S2
SMILES	c12[n]3c4c(cccc4)[n]1[Ir]1456([c]7([c]1([c]4([c]5([c]67C)C)C)C)C)([n]1c2[n]([Ir]24563([c]3([c]2([c]4([c]5([c]63C)C)C)C)C)[N]#CC)c2ccccc12)[N]#CC.FC(F)(S(=O)(=O)[O-])F.N#CC.FC(F)(F)S(=O)(=O)[O-].N#CC
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	9.0059 ± 0.0005 Å
b	23.0531 ± 0.0013 Å
c	11.8913 ± 0.0007 Å
α	90°
β	91.56 ± 0.002°
γ	90°
Cell volume	2467.9 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
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	0.0726
Residual factor for significantly intense reflections	0.0705
Weighted residual factors for significantly intense reflections	0.1845
Weighted residual factors for all reflections included in the refinement	0.1878
Goodness-of-fit parameter for all reflections included in the refinement	1.109
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
221460 (current)	2019-11-03	cif/ Adding structures of 4128337 via cif-deposit CGI script.	4128337.cif