Crystallography Open Database

Information card for entry 7212752

Preview

Coordinates	7212752.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Salicylaldehyde thiosemicarbazone 0.17hydrate; (E)-2-(2-hydroxybenzylidene)hydrazinecarbothioamide 0.095hydrate
Formula	C8 H9.19 N3 O1.1 S
Calculated formula	C8 H9.19 N3 O1.095 S
Title of publication	Can a small amount of crystal solvent be overlooked or have no structural effect? Isomorphous non-stoichiometric hydrates (pseudo-polymorphs): the case of salicylaldehyde thiosemicarbazone
Authors of publication	Monfared, Hassan Hosseini; Chamayou, Anne-Christine; Khajeh, Soliman; Janiak, Christoph
Journal of publication	CrystEngComm
Year of publication	2010
Journal volume	12
Journal issue	11
Pages of publication	3526
a	13.9737 ± 0.0004 Å
b	14.2331 ± 0.0004 Å
c	10.4655 ± 0.0002 Å
α	90°
β	115.781 ± 0.002°
γ	90°
Cell volume	1874.29 ± 0.09 Å³
Cell temperature	203 ± 2 K
Ambient diffraction temperature	203 ± 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	0.0568
Residual factor for significantly intense reflections	0.0391
Weighted residual factors for significantly intense reflections	0.0932
Weighted residual factors for all reflections included in the refinement	0.1028
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7212752.cif
93268	2014-01-12	cif/ Adding structures of 7212751, 7212752, 7212753 via cif-deposit CGI script.	7212752.cif