Crystallography Open Database

Information card for entry 4516347

Preview

Coordinates	4516347.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	11.66 ± 0.003 Å
b	9.48 ± 0.003 Å
c	3.7771 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	417.5 ± 0.2 Å³
Cell temperature	230 ± 0.1 K
Ambient diffraction temperature	230 ± 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	0.1001
Residual factor for significantly intense reflections	0.0496
Weighted residual factors for significantly intense reflections	0.0877
Weighted residual factors for all reflections included in the refinement	0.1093
Goodness-of-fit parameter for all reflections included in the refinement	1.068
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.	4516347.cif