Crystallography Open Database

Information card for entry 1556715

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Coordinates	1556715.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2'-chloro-2,5'-bipyrimidine
Formula	C8 H5 Cl N4
Calculated formula	C8 H5 Cl N4
SMILES	Clc1ncc(c2ncccn2)cn1
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	3.7545 ± 0.0004 Å
b	10.0984 ± 0.0011 Å
c	11.3136 ± 0.0012 Å
α	101.531 ± 0.002°
β	93.707 ± 0.002°
γ	98.905 ± 0.002°
Cell volume	413.2 ± 0.08 Å³
Cell temperature	187 ± 2 K
Ambient diffraction temperature	187 ± 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	0.0547
Residual factor for significantly intense reflections	0.0481
Weighted residual factors for significantly intense reflections	0.1449
Weighted residual factors for all reflections included in the refinement	0.1488
Goodness-of-fit parameter for all reflections included in the refinement	1.164
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
245543 (current)	2019-12-24	cif/ Adding structures of 1556715 via cif-deposit CGI script.	1556715.cif