Crystallography Open Database

Information card for entry 2240394

Preview

Coordinates	2240394.cif
Original IUCr paper	HTML

Structure parameters

Common name	Crotonaldehyde thiosemicarbazone
Chemical name	(<i>E</i>)-2-[(<i>E</i>)-But-2-en-1-yldene]hydrazinecarbothioamide
Formula	C5 H9 N3 S
Calculated formula	C5 H9 N3 S
SMILES	C/C=C/C=N/NC(=S)N
Title of publication	Crystal structures of crotonaldehyde semicarbazone and crotonaldehyde thiosemicarbazone from X-ray powder diffraction data
Authors of publication	Arfan, Atef; Rukiah, Mwaffak
Journal of publication	Acta Crystallographica Section E
Year of publication	2015
Journal volume	71
Journal issue	2
Pages of publication	168 - 172
a	5.8665 ± 0.00017 Å
b	8.0313 ± 0.0002 Å
c	9.0795 ± 0.0004 Å
α	104.141 ± 0.0018°
β	101.04 ± 0.0019°
γ	106.351 ± 0.0017°
Cell volume	382.16 ± 0.02 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Goodness-of-fit parameter for all reflections	1.29
Method of determination	powder diffraction
Diffraction radiation wavelength	1.5406 Å
Diffraction radiation type	CuKα~1~
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176809 (current)	2016-02-21	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2.	2240394.cif
129971	2015-01-18	cif/ Adding structures of 2240393, 2240394 via cif-deposit CGI script.	2240394.cif