Crystallography Open Database

Information card for entry 4516348

Preview

Coordinates	4516348.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	pyrimidine
Chemical name	pyrimidine phase II
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	11.664 ± 0.003 Å
b	9.479 ± 0.003 Å
c	3.7749 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	417.4 ± 0.2 Å³
Cell temperature	225 ± 0.1 K
Ambient diffraction temperature	225 ± 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	0.0962
Residual factor for significantly intense reflections	0.0495
Weighted residual factors for significantly intense reflections	0.0959
Weighted residual factors for all reflections included in the refinement	0.1199
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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.	4516348.cif