Crystallography Open Database

Information card for entry 4511303

Preview

Coordinates	4511303.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Salicyaldehyde Thiosemicarbazone
Formula	C8 H9 N3 O S
Calculated formula	C8 H9 N3 O S
SMILES	S=C(N/N=C/c1ccccc1O)N
Title of publication	Experimental Charge Density Evidence for the Existence of High Polarizability of the Electron Density of the Free Electron Pairs on the Sulfur Atom of the Thioureido Group, NH−C(S)−NH2, Induced by N−H···S and C−H···S Interactions
Authors of publication	Novaković, Sladjana B.; Fraisse, Bernard; Bogdanović, Goran A.; Spasojević-de Biré, Anne
Journal of publication	Crystal Growth & Design
Year of publication	2007
Journal volume	7
Journal issue	2
Pages of publication	191
a	13.9599 ± 0.0006 Å
b	14.1007 ± 0.0005 Å
c	10.4394 ± 0.0003 Å
α	90°
β	116.581 ± 0.003°
γ	90°
Cell volume	1837.74 ± 0.12 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0401
Residual factor for significantly intense reflections	0.0401
Weighted residual factors for significantly intense reflections	0.1157
Weighted residual factors for all reflections included in the refinement	0.1157
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
179660 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/13.	4511303.cif
116907	2014-06-14	cif/ Adding structures of 4511303 via cif-deposit CGI script.	4511303.cif