Crystallography Open Database

Information card for entry 4106326

Preview

Coordinates	4106326.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H15 N3 S3 Zn
Calculated formula	C17 H15 N3 S3 Zn
SMILES	[Zn]12([n]3c(SC2(Sc2[n]1cccc2)Sc1ncccc1)cccc3)C
Title of publication	Synthesis, Structure, and Reactivity of a Mononuclear Organozinc Hydride Complex: Facile Insertion of CO2 into a Zn-H Bond and CO2-Promoted Displacement of Siloxide Ligands
Authors of publication	Wesley Sattler; Gerard Parkin
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	9708 - 9711
a	9.174 ± 0.007 Å
b	14.901 ± 0.011 Å
c	27.65 ± 0.02 Å
α	90°
β	90°
γ	90°
Cell volume	3780 ± 5 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0829
Residual factor for significantly intense reflections	0.0415
Weighted residual factors for significantly intense reflections	0.0884
Weighted residual factors for all reflections included in the refinement	0.1022
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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
178809 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/63.	4106326.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106326.cif
53125	2012-04-17	cif/ Adding structures of 4106326 via cif-deposit CGI script.	4106326.cif