Crystallography Open Database

Information card for entry 7243374

Preview

Coordinates	7243374.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	N,N-dimethylurea 2,4-dinitrobenzoate 1:1
Formula	C10 H12 N4 O7
Calculated formula	C10 H12 N4 O7
SMILES	c1(c(N(=O)=O)cc(N(=O)=O)cc1)C(=O)[O-].OC(=[NH2+])N(C)C
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	19.157 ± 0.006 Å
b	5.791 ± 0.002 Å
c	22.956 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	2546.7 ± 1.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0957
Residual factor for significantly intense reflections	0.0886
Weighted residual factors for significantly intense reflections	0.2142
Weighted residual factors for all reflections included in the refinement	0.2274
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation wavelength	0.25 Å
Diffraction radiation type	neutron
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.	7243374.cif
268071	2021-08-14	cif/ Adding structures of 7243373, 7243374, 7243375, 7243376, 7243377, 7243378 via cif-deposit CGI script.	7243374.cif