Crystallography Open Database

Information card for entry 1556716

Preview

Coordinates	1556716.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H22 N8 O2 S4
Calculated formula	C20 H22 N8 O2 S4
SMILES	c1(ncc(cn1)c1ncccn1)SSc1ncc(cn1)c1ncccn1.S(=O)(C)C.S(=O)(C)C
Title of publication	Self-Assembled Monolayers with Distributed Dipole Moments Originating from Bipyrimidine Units
Authors of publication	Gärtner, Michael; Sauter, Eric; Nascimbeni, Giulia; Wiesner, Adrian; Kind, Martin; Werner, Philipp; Schuch, Christian; Abu-Husein, Tarek; Asyuda, Andika; Bats, Jan W.; Bolte, Michael; Zojer, Egbert; Terfort, Andreas; Zharnikov, Michael
Journal of publication	The Journal of Physical Chemistry C
Year of publication	2019
a	31.892 ± 0.005 Å
b	5.1921 ± 0.0007 Å
c	14.655 ± 0.002 Å
α	90°
β	101.697 ± 0.003°
γ	90°
Cell volume	2376.3 ± 0.6 Å³
Cell temperature	186 ± 2 K
Ambient diffraction temperature	186 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.2669
Residual factor for significantly intense reflections	0.1608
Weighted residual factors for significantly intense reflections	0.2896
Weighted residual factors for all reflections included in the refinement	0.3284
Goodness-of-fit parameter for all reflections included in the refinement	1.223
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
245544 (current)	2019-12-24	cif/ Adding structures of 1556716 via cif-deposit CGI script.	1556716.cif