Crystallography Open Database

Information card for entry 4131099

Preview

Coordinates	4131099.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H20 N6 S3 Se Zn
Calculated formula	C19 H20 N6 S3 Se Zn
SMILES	[Zn]123([Se]c4ccccc4)n4c(SC3(Sc3[n]1ccn3C)Sc1[n]2ccn1C)n(cc4)C
Title of publication	Modulation of Zn-C Bond Lengths Induced by Ligand Architecture in Zinc Carbatrane Compounds.
Authors of publication	Ruccolo, Serge; Sattler, Wesley; Rong, Yi; Parkin, Gerard
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	44
Pages of publication	14542 - 14545
a	9.616 ± 0.005 Å
b	11.126 ± 0.005 Å
c	13.498 ± 0.006 Å
α	95.167 ± 0.007°
β	106.067 ± 0.007°
γ	97.479 ± 0.007°
Cell volume	1363.8 ± 1.1 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0788
Residual factor for significantly intense reflections	0.0482
Weighted residual factors for significantly intense reflections	0.1333
Weighted residual factors for all reflections included in the refinement	0.1426
Goodness-of-fit parameter for all reflections included in the refinement	1.058
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
241387 (current)	2019-11-25	cif/ Adding structures of 4131099 via cif-deposit CGI script.	4131099.cif