Crystallography Open Database

Information card for entry 7126478

Preview

Coordinates	7126478.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	alloxan
Chemical name	pyrimidine-2,4,5,6-tetraone
Formula	C4 H1.5 D0.5 N2 O4
Calculated formula	C4 H1.496 D0.504 N2 O4
Title of publication	Alloxan under pressure-squeezing an extremely dense molecular crystal structure.
Authors of publication	Funnell, Nicholas P.; Bull, Craig L.; Ridley, Christopher J.; Parsons, Simon; Tellam, James P.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	47
Pages of publication	6428 - 6431
a	5.5997 ± 0.001 Å
b	5.5997 ± 0.001 Å
c	13.351 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	418.64 ± 0.14 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Cell measurement pressure	4.33309 kPa
Number of distinct elements	5
Space group number	92
Hermann-Mauguin space group symbol	P 41 21 2
Hall space group symbol	P 4abw 2nw
Residual factor R(I) for significantly intense reflections	2.06001
Goodness-of-fit parameter for all reflections	0.97468
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
288246 (current)	2023-12-12	Removed the misspelt '_space_group_name_h-m' data name since the same space group information is already provided using proper data names.	7126478.cif
253807	2020-07-06	cif/ Updating files of 7126474, 7126475, 7126476, 7126477, 7126478, 7126479, 7126480, 7126481, 7126482 Original log message: Adding full bibliography for 7126474--7126482.cif.	7126478.cif
251386	2020-05-02	cif/ Adding structures of 7126474, 7126475, 7126476, 7126477, 7126478, 7126479, 7126480, 7126481, 7126482 via cif-deposit CGI script.	7126478.cif