Crystallography Open Database

Information card for entry 2311235

Preview

Coordinates	2311235.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	4-Phenyl-1,2,4-triazaspiro[4.6]undec-1-ene-3-thione
Formula	C14 H17 N3 S
Calculated formula	C14 H17 N3 S
SMILES	S=C1N(C2(N=N1)CCCCCC2)c1ccccc1
Title of publication	4-Phenyl-1,2,4-tri-aza-spiro-[4.6]undec-1-ene-3-thione.
Authors of publication	Mohamed, Shaaban K.; Mague, Joel T.; Akkurt, Mehmet; Hassan, Alaa A.; Albayati, Mustafa R.
Journal of publication	Acta crystallographica. Section E, Structure reports online
Year of publication	2014
Journal volume	70
Journal issue	Pt 6
Pages of publication	o640
a	9.0578 ± 0.0005 Å
b	9.1324 ± 0.0005 Å
c	9.4637 ± 0.0005 Å
α	88.294 ± 0.0008°
β	79.069 ± 0.0007°
γ	61.664 ± 0.0006°
Cell volume	674.89 ± 0.06 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0407
Residual factor for significantly intense reflections	0.0359
Weighted residual factors for significantly intense reflections	0.0913
Weighted residual factors for all reflections included in the refinement	0.0963
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
245708 (current)	2019-12-25	cif/ Adding structures of 2311235 via cif-deposit CGI script.	2311235.cif