Crystallography Open Database

Information card for entry 7243377

Preview

Coordinates	7243377.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	N,N-dimethylurea 3,5-dinitrobenzoic acid 2:2
Formula	C10 H12 N4 O7
Calculated formula	C10 H12 N4 O7
SMILES	c1(cc(cc(N(=O)=O)c1)N(=O)=O)C(=O)O.O=C(N(C)C)N
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	28.3783 ± 0.0001 Å
b	6.0988 ± 0.0003 Å
c	29.7998 ± 0.0001 Å
α	90°
β	92.511 ± 0.0004°
γ	90°
Cell volume	5152.6 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0466
Residual factor for significantly intense reflections	0.0279
Weighted residual factors for significantly intense reflections	0.084
Weighted residual factors for all reflections included in the refinement	0.0963
Goodness-of-fit parameter for all reflections included in the refinement	0.7239
Diffraction radiation wavelength	0.6889 Å
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
292638 (current)	2024-06-28	cif/7: Fixing Z values and formulae	7243377.cif
269686	2021-10-06	cif/ Updating files of 7243373, 7243374, 7243375, 7243376, 7243377, 7243378 Original log message: Adding full bibliography for 7243373--7243378.cif.	7243377.cif
268071	2021-08-14	cif/ Adding structures of 7243373, 7243374, 7243375, 7243376, 7243377, 7243378 via cif-deposit CGI script.	7243377.cif