Crystallography Open Database

Information card for entry 1556717

Preview

Coordinates	1556717.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	5-Bromo-2,5'-bipyrimidine
Formula	C8 H5 Br N4
Calculated formula	C8 H5 Br N4
SMILES	Brc1cnc(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	5.4612 ± 0.0004 Å
b	21.4321 ± 0.0014 Å
c	7.3001 ± 0.0005 Å
α	90°
β	103.663 ± 0.001°
γ	90°
Cell volume	830.26 ± 0.1 Å³
Cell temperature	186 ± 2 K
Ambient diffraction temperature	186 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0461
Residual factor for significantly intense reflections	0.0373
Weighted residual factors for significantly intense reflections	0.0796
Weighted residual factors for all reflections included in the refinement	0.0831
Goodness-of-fit parameter for all reflections included in the refinement	1.14
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
245545 (current)	2019-12-24	cif/ Adding structures of 1556717 via cif-deposit CGI script.	1556717.cif