Crystallography Open Database

Information card for entry 4121579

Preview

Coordinates	4121579.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H20 Cl2 N4 Zn
Calculated formula	C23 H20 Cl2 N4 Zn
SMILES	c1(c2ccc(N(C)C)cc2)cc2[n]3[Zn]([n]4ccccc4c3c1)([n]1ccccc21)(Cl)Cl
Title of publication	Nanomolar Pyrophosphate Detection in Water and in a Self-Assembled Hydrogel of a Simple Terpyridine-Zn(2+) Complex.
Authors of publication	Bhowmik, Sandip; Ghosh, Biswa Nath; Marjomäki, Varpu; Rissanen, Kari
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	15
Pages of publication	5543
a	11.6964 ± 0.0003 Å
b	15.8328 ± 0.0004 Å
c	11.522 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	2133.72 ± 0.09 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0355
Residual factor for significantly intense reflections	0.0281
Weighted residual factors for significantly intense reflections	0.069
Weighted residual factors for all reflections included in the refinement	0.0727
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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
179017 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/15.	4121579.cif
110335	2014-04-18	cif/ Updating files of 4121579 Original log message: Adding full bibliography for 4121579.cif.	4121579.cif
108584	2014-04-02	cif/ Adding structures of 4121579 via cif-deposit CGI script.	4121579.cif