Crystallography Open Database

Information card for entry 2311324

Preview

Coordinates	2311324.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	1-(Cyclopentylideneamino)-3-(prop-2-en-1-yl)thiourea
Formula	C9 H15 N3 S
Calculated formula	C9 H15 N3 S
SMILES	S=C(NN=C1CCCC1)NCC=C
Title of publication	Crystal structure of 1-(cyclo-pentyl-idene-amino)-3-(prop-2-en-1-yl)thio-urea.
Authors of publication	Mohamed, Shaaban K.; Mague, Joel T.; Akkurt, Mehmet; Hassan, Alaa A.; Abdel-Aziz, Ahmed T; Albayati, Mustafa R.
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2015
Journal volume	71
Journal issue	Pt 12
Pages of publication	o924 - 5
a	9.0124 ± 0.0002 Å
b	9.0124 ± 0.0002 Å
c	12.82 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	1041.28 ± 0.04 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	76
Hermann-Mauguin space group symbol	P 41
Hall space group symbol	P 4w
Residual factor for all reflections	0.0432
Residual factor for significantly intense reflections	0.0412
Weighted residual factors for significantly intense reflections	0.1074
Weighted residual factors for all reflections included in the refinement	0.1092
Goodness-of-fit parameter for all reflections included in the refinement	1.1
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
245794 (current)	2019-12-25	cif/ Adding structures of 2311324 via cif-deposit CGI script.	2311324.cif