Crystallography Open Database

Information card for entry 7243373

Preview

Coordinates	7243373.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
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	19.1729 ± 0.0001 Å
b	5.8157 ± 0.0001 Å
c	22.9536 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	2559.41 ± 0.05 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	0.039
Residual factor for significantly intense reflections	0.019
Weighted residual factors for all reflections included in the refinement	0.042
RFsqd	0.019
Goodness-of-fit parameter for all reflections included in the refinement	1.009
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.	7243373.cif
268071	2021-08-14	cif/ Adding structures of 7243373, 7243374, 7243375, 7243376, 7243377, 7243378 via cif-deposit CGI script.	7243373.cif