Crystallography Open Database

Information card for entry 1567748

Preview

Coordinates	1567748.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	2-imidizolidinone
Chemical name	2-imidizolidinone
Formula	C3 H6 N2 O
Calculated formula	C3 H6 N2 O
Title of publication	Discovery strategy leads to the first melt-castable cocrystal based on an energetic oxidizing salt
Authors of publication	Bellas, Michael K.; Matzger, Adam J.
Journal of publication	Chemical Science
Year of publication	2022
Journal volume	13
Journal issue	41
Pages of publication	12100 - 12106
a	9.97 ± 0.0004 Å
b	11.8236 ± 0.0005 Å
c	13.3559 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1574.41 ± 0.11 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	70
Hermann-Mauguin space group symbol	F d d d :2
Hall space group symbol	-F 2uv 2vw
Residual factor for all reflections	0.0535
Residual factor for significantly intense reflections	0.0524
Weighted residual factors for significantly intense reflections	0.1273
Weighted residual factors for all reflections included in the refinement	0.1285
Goodness-of-fit parameter for all reflections included in the refinement	1.136
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
278969 (current)	2022-11-07	cif/ Updating files of 1567748, 1567749, 1567750, 1567751, 1567752, 1567753, 1567754 Original log message: Adding full bibliography for 1567748--1567754.cif.	1567748.cif
278514	2022-10-11	cif/ Adding structures of 1567748, 1567749, 1567750, 1567751, 1567752, 1567753, 1567754 via cif-deposit CGI script.	1567748.cif