Crystallography Open Database

Information card for entry 1556718

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Coordinates	1556718.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H6 N4 S
Calculated formula	C8 H6 N4 S
SMILES	Sc1cnc(nc1)c1cncnc1
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	3.8332 ± 0.0004 Å
b	10.1817 ± 0.0011 Å
c	10.393 ± 0.0013 Å
α	91.928 ± 0.01°
β	92.817 ± 0.01°
γ	90.42 ± 0.009°
Cell volume	404.89 ± 0.08 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0423
Residual factor for significantly intense reflections	0.0375
Weighted residual factors for significantly intense reflections	0.0997
Weighted residual factors for all reflections included in the refinement	0.1022
Goodness-of-fit parameter for all reflections included in the refinement	1.093
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
245546 (current)	2019-12-24	cif/ Adding structures of 1556718 via cif-deposit CGI script.	1556718.cif