Crystallography Open Database

Information card for entry 4106329

Preview

Coordinates	4106329.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H12 N6 S3 Zn
Calculated formula	C16 H12 N6 S3 Zn
SMILES	[Zn]123([n]4c(SC3(Sc3[n]1cccc3)Sc1[n]2cccc1)cccc4)N=N#N
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	13.598 ± 0.003 Å
b	9.344 ± 0.002 Å
c	13.935 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1770.6 ± 0.7 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0577
Residual factor for significantly intense reflections	0.0367
Weighted residual factors for significantly intense reflections	0.0697
Weighted residual factors for all reflections included in the refinement	0.0769
Goodness-of-fit parameter for all reflections included in the refinement	1.01
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.	4106329.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106329.cif
53128	2012-04-17	cif/ Adding structures of 4106329 via cif-deposit CGI script.	4106329.cif