Crystallography Open Database

Information card for entry 7054225

Preview

Coordinates	7054225.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H12 N2 S
Calculated formula	C14 H12 N2 S
SMILES	S=C1N(C=C2C=CC=CN12)Cc1ccccc1
Title of publication	Effect of pyridyl substituents leading to the formation of green luminescent mercury(ii) coordination polymers, zinc(ii) dimers and a monomer
Authors of publication	Singh, Vikram; Kumar, Vinod; Gupta, Ajit N.; Drew, Michael G. B.; Singh, Nanhai
Journal of publication	New Journal of Chemistry
Year of publication	2014
Journal volume	38
Journal issue	8
Pages of publication	3737
a	6.9071 ± 0.0012 Å
b	13.1487 ± 0.0019 Å
c	26.875 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	2440.8 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.1023
Residual factor for significantly intense reflections	0.0517
Weighted residual factors for significantly intense reflections	0.1079
Weighted residual factors for all reflections included in the refinement	0.1254
Goodness-of-fit parameter for all reflections included in the refinement	0.965
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
180096 (current)	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/42.	7054225.cif
121731	2014-08-08	cif/ Updating files of 7054219, 7054220, 7054221, 7054222, 7054223, 7054224, 7054225, 7054226, 7054227, 7054228 Original log message: Adding full bibliography for 7054219--7054228.cif.	7054225.cif
114602	2014-05-28	cif/ Adding structures of 7054219, 7054220, 7054221, 7054222, 7054223, 7054224, 7054225, 7054226, 7054227, 7054228 via cif-deposit CGI script.	7054225.cif