Crystallography Open Database

Information card for entry 7243375

Preview

Coordinates	7243375.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	0.0447
Residual factor for significantly intense reflections	0.0263
Weighted residual factors for significantly intense reflections	0.0616
Weighted residual factors for all reflections included in the refinement	0.0678
Goodness-of-fit parameter for all reflections included in the refinement	0.8748
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.	7243375.cif
268071	2021-08-14	cif/ Adding structures of 7243373, 7243374, 7243375, 7243376, 7243377, 7243378 via cif-deposit CGI script.	7243375.cif