Crystallography Open Database

Information card for entry 1544035

Preview

Coordinates	1544035.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	phthalonitrile
Formula	C20 H14 N4 O2 S2
Calculated formula	C20 H14 N4 O2 S2
SMILES	C(#N)c1c(C#N)ccc(c1)OCCSSCCOc1ccc(C#N)c(C#N)c1
Title of publication	Bisphthalonitrile with a Disulfide-Based Linker and its Dimethylene Analogue: Comparative Structural Insights
Authors of publication	Alpugan, Serkan; Ekineker, Gülçin; Ahsen, Vefa; Berber, Savaş; Önal, Emel; Dumoulin, Fabienne
Journal of publication	Crystals
Year of publication	2016
Journal volume	6
Journal issue	8
Pages of publication	89
a	5.3047 ± 0.0003 Å
b	9.4281 ± 0.0005 Å
c	10.3733 ± 0.0006 Å
α	73.857 ± 0.003°
β	79.443 ± 0.004°
γ	83.488 ± 0.003°
Cell volume	488.84 ± 0.05 Å³
Cell temperature	299 ± 2 K
Ambient diffraction temperature	299 ± 2 K
Number of distinct elements	5
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0403
Residual factor for significantly intense reflections	0.0353
Weighted residual factors for significantly intense reflections	0.0874
Weighted residual factors for all reflections included in the refinement	0.0906
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
186267 (current)	2016-09-07	cif/ Adding structures of 1544035 via cif-deposit CGI script.	1544035.cif