Crystallography Open Database

Information card for entry 7243376

Preview

Coordinates	7243376.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	N,N'-dimethylurea oxalic acid 2:1
Formula	C4 H9 N2 O3
Calculated formula	C4 H9 N2 O3
Title of publication	A quantum crystallographic approach to short hydrogen bonds.
Authors of publication	Saunders, Lucy K.; Pallipurath, Anuradha R.; Gutmann, Matthias J.; Nowell, Harriott; Zhang, Ningjin; Allan, David R.
Journal of publication	CrystEngComm
Year of publication	2021
Journal volume	23
Journal issue	35
Pages of publication	6180 - 6190
a	3.8179 ± 0.0001 Å
b	13.2171 ± 0.0002 Å
c	12.408 ± 0.0001 Å
α	90°
β	94.614 ± 0.001°
γ	90°
Cell volume	624.1 ± 0.02 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.055
Residual factor for significantly intense reflections	0.019
Weighted residual factors for all reflections included in the refinement	0.046
RFsqd	0.026
Goodness-of-fit parameter for all reflections included in the refinement	1.071
Diffraction radiation wavelength	0.6889 Å
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
269686 (current)	2021-10-06	cif/ Updating files of 7243373, 7243374, 7243375, 7243376, 7243377, 7243378 Original log message: Adding full bibliography for 7243373--7243378.cif.	7243376.cif
268071	2021-08-14	cif/ Adding structures of 7243373, 7243374, 7243375, 7243376, 7243377, 7243378 via cif-deposit CGI script.	7243376.cif