Crystallography Open Database

Information card for entry 4106328

Preview

Coordinates	4106328.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H13 N3 O2 S3 Zn
Calculated formula	C17 H13 N3 O2 S3 Zn
SMILES	[Zn]123(OC=O)[n]4c(SC3(Sc3[n]1cccc3)Sc1[n]2cccc1)cccc4
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	14.0412 ± 0.0009 Å
b	14.5162 ± 0.001 Å
c	9.1317 ± 0.0006 Å
α	90°
β	96.085 ± 0.001°
γ	90°
Cell volume	1850.8 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0476
Residual factor for significantly intense reflections	0.0321
Weighted residual factors for significantly intense reflections	0.0754
Weighted residual factors for all reflections included in the refinement	0.0819
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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.	4106328.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106328.cif
53127	2012-04-17	cif/ Adding structures of 4106328 via cif-deposit CGI script.	4106328.cif