Crystallography Open Database

Information card for entry 1547272

Preview

Coordinates	1547272.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	2-(10-Hexyl-10H-phenothiazin-3-ylmethylene)-malononitrile
Chemical name	2-(10-Hexyl-10H-phenothiazin-3-ylmethylene)-malononitrile
Formula	C22 H21 N3 S
Calculated formula	C22 H21 N3 S
SMILES	S1c2c(N(c3c1cccc3)CCCCCC)ccc(c2)C=C(C#N)C#N
Title of publication	Synthesis and structural properties of 2-((10-alkyl-10H-phenothiazin-3-yl)methylene)malononitrile derivatives; a combined experimental and theoretical insight
Authors of publication	Fatimah Ali Al-Zahrani; Muhammad Nadeem Arshad; Abdullah M. Asiri; Tariq Mahmood; Mazhar Amjad Gilani; Reda M. El-shishtawy
Journal of publication	Chemistry Central Journal
Year of publication	2016
Journal volume	10
Pages of publication	13
a	8.3072 ± 0.0011 Å
b	13.5441 ± 0.0019 Å
c	17.41 ± 0.002 Å
α	90°
β	92.275 ± 0.012°
γ	90°
Cell volume	1957.3 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.2559
Residual factor for significantly intense reflections	0.0659
Weighted residual factors for significantly intense reflections	0.1162
Weighted residual factors for all reflections included in the refinement	0.1809
Goodness-of-fit parameter for all reflections included in the refinement	0.837
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
201104 (current)	2017-09-21	cif/ Adding structures of 1547272 via cif-deposit CGI script.	1547272.cif