Crystallography Open Database

Information card for entry 7233457

Preview

Coordinates	7233457.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Biurea
Formula	C D3 N2 O
Calculated formula	C D3 N2 O
Title of publication	Pressure-induced isosymmetric phase transition in biurea
Authors of publication	Bull, Craig L.; Funnell, Nicholas P.; Ridley, Christopher J.; Pulham, Colin R.; Coster, Paul L.; Tellam, James P.; Marshall, William G.
Journal of publication	CrystEngComm
Year of publication	2019
Journal volume	21
Journal issue	39
Pages of publication	5872
a	9.485 ± 0.0005 Å
b	3.70468 ± 0.00011 Å
c	12.9889 ± 0.0007 Å
α	90°
β	77.632 ± 0.004°
γ	90°
Cell volume	445.82 ± 0.04 Å³
Cell temperature	295 K
Ambient diffraction temperature	295 K
Cell measurement pressure	0.9 kPa
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
RFsqd	0.0905
Goodness-of-fit parameter for all reflections	1.593
Method of determination	powder diffraction
Diffraction radiation type	Neutron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
223570 (current)	2019-11-07	cif/ Updating files of 7233455, 7233456, 7233457, 7233458, 7233459, 7233460, 7233461, 7233462, 7233463, 7233464, 7233465, 7233466, 7233467, 7233468, 7233469, 7233470, 7233471, 7233472, 7233473 Original log message: Adding full bibliography for 7233455--7233473.cif.	7233457.cif
217734	2019-08-27	cif/ Adding structures of 7233455, 7233456, 7233457, 7233458, 7233459, 7233460, 7233461, 7233462, 7233463, 7233464, 7233465, 7233466, 7233467, 7233468, 7233469, 7233470, 7233471, 7233472, 7233473 via cif-deposit CGI script.	7233457.cif