Crystallography Open Database

Information card for entry 4105482

Preview

Coordinates	4105482.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Zn(C6H5-CN4-C6H4CO2)2(H2O)2
Formula	C28 H22 N8 O6 Zn
Calculated formula	C28 H22 N8 O6 Zn
SMILES	C(=O)(O[Zn](OC(=O)c1ccc(cc1)c1nn(c2ccccc2)nn1)([OH2])[OH2])c1ccc(cc1)c1nn(c2ccccc2)nn1
Title of publication	Direct Observation of a Photoinduced Nonstabilized Nitrile Imine Structure in the Solid State
Authors of publication	Shao-Liang Zheng; Yizhong Wang; Zhipeng Yu; Qing Lin; Philip Coppens
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	18036 - 18037
a	43.572 ± 0.004 Å
b	5.0329 ± 0.0005 Å
c	12.2533 ± 0.0011 Å
α	90°
β	105.356 ± 0.002°
γ	90°
Cell volume	2591.1 ± 0.4 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0399
Residual factor for significantly intense reflections	0.0312
Weighted residual factors for significantly intense reflections	0.0778
Weighted residual factors for all reflections included in the refinement	0.0828
Goodness-of-fit parameter for all reflections included in the refinement	1.104
Diffraction radiation probe	x-ray
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
178800 (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 4/10/54.	4105482.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4105482.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4105482.cif
30678	2011-11-14	../uploads/cif-deposit/cod/cif Adding structures of 4105482 via cif-deposit CGI script.	4105482.cif