Crystallography Open Database

Information card for entry 4516345

Preview

Coordinates	4516345.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	pyrimidine
Chemical name	pyrimidine phase I
Formula	C4 H4 N2
Calculated formula	C4 H4 N2
SMILES	n1cnccc1
Title of publication	CH···N Bonds and Dynamics in Isostructural Pyrimidine Polymorphs
Authors of publication	Patyk, Ewa; Podsiadło, Marcin; Katrusiak, Andrzej
Journal of publication	Crystal Growth & Design
Year of publication	2015
Journal volume	15
Journal issue	8
Pages of publication	4039
a	11.666 ± 0.004 Å
b	9.487 ± 0.003 Å
c	3.785 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	418.9 ± 0.2 Å³
Cell temperature	240 ± 0.1 K
Ambient diffraction temperature	240 ± 0.1 K
Ambient diffracton pressure	100 kPa
Number of distinct elements	3
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.1072
Residual factor for significantly intense reflections	0.0556
Weighted residual factors for significantly intense reflections	0.1181
Weighted residual factors for all reflections included in the refinement	0.1486
Goodness-of-fit parameter for all reflections included in the refinement	1.079
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
231268 (current)	2019-11-22	cif/ Adding structures of 4516342, 4516343, 4516344, 4516345, 4516346, 4516347, 4516348, 4516349, 4516350, 4516351, 4516352, 4516353, 4516354, 4516355, 4516356, 4516357, 4516358, 4516359, 4516360, 4516361, 4516362, 4516363 via cif-deposit CGI script.	4516345.cif