Crystallography Open Database

Information card for entry 7243377

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Coordinates	7243377.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	N,N-dimethylurea 3,5-dinitrobenzoic acid 2:2
Formula	C20 H24 N8 O14
Calculated formula	C20 H24 N8 O14
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

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