Crystallography Open Database

Information card for entry 1516980

Preview

Coordinates	1516980.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H14 N4 O4
Calculated formula	C14 H14 N4 O4
SMILES	O=C(Nc1c(cc(cc1)C)C(=O)O)Nc1[nH]c(=O)cc(n1)C
Title of publication	Supramolecular chemistry with ureido-benzoic acids
Authors of publication	Appel, Wilco P. J.; Nieuwenhuizen, Marko M. L.; Lutz, Martin; de Waal, Bas F. M.; Palmans, Anja R. A.; Meijer, E. W.
Journal of publication	Chemical Science
Year of publication	2014
Journal volume	5
Journal issue	10
Pages of publication	3735
a	7.16538 ± 0.00016 Å
b	8.2062 ± 0.00019 Å
c	11.6136 ± 0.0003 Å
α	85.818 ± 0.001°
β	88.406 ± 0.001°
γ	82.354 ± 0.001°
Cell volume	674.9 ± 0.03 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0485
Residual factor for significantly intense reflections	0.0382
Weighted residual factors for significantly intense reflections	0.1005
Weighted residual factors for all reflections included in the refinement	0.107
Goodness-of-fit parameter for all reflections included in the refinement	1.058
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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