Crystallography Open Database

Information card for entry 7121428

Preview

Coordinates	7121428.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	BS-II-U-79 urea, 2,3,5,6-Me4-pyrazine-1,4-dioxide
Formula	C9 H16 N4 O3
Calculated formula	C9 H16 N4 O3
Title of publication	Modulating the physical properties of solid forms of urea using co-crystallization technology.
Authors of publication	Sandhu, Bhupinder; Sinha, Abhijeet S.; Desper, John; Aakeröy, Christer B
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2018
Journal volume	54
Journal issue	37
Pages of publication	4657 - 4660
a	11.6812 ± 0.001 Å
b	13.2376 ± 0.0012 Å
c	6.9737 ± 0.0006 Å
α	90°
β	100.298 ± 0.004°
γ	90°
Cell volume	1060.98 ± 0.16 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0749
Residual factor for significantly intense reflections	0.0529
Weighted residual factors for significantly intense reflections	0.1456
Weighted residual factors for all reflections included in the refinement	0.1607
Goodness-of-fit parameter for all reflections included in the refinement	1.078
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
228034 (current)	2019-11-17	cif/ Updating files of 7121425, 7121426, 7121427, 7121428 Original log message: Adding full bibliography for 7121425--7121428.cif.	7121428.cif
207063	2018-03-23	cif/ Adding structures of 7121425, 7121426, 7121427, 7121428 via cif-deposit CGI script.	7121428.cif