Crystallography Open Database

Information card for entry 7118164

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Coordinates	7118164.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H16 N2 O4
Calculated formula	C12 H16 N2 O4
SMILES	O=C(NCCCC)Nc1cc(c(O)cc1)C(=O)O
Title of publication	Gelation by supramolecular dimerization of mono(urea)s
Authors of publication	Abigail E. Hooper; Stuart R. Kennedy; Christopher D. Jones; Jonathan W. Steed
Journal of publication	Chem.Commun.
Year of publication	2016
Journal volume	52
Pages of publication	198
a	4.529 ± 0.0011 Å
b	9.009 ± 0.003 Å
c	15.234 ± 0.004 Å
α	101.869 ± 0.009°
β	93.598 ± 0.009°
γ	101.742 ± 0.009°
Cell volume	592 ± 0.3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120.15 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	0.1119
Residual factor for significantly intense reflections	0.0689
Weighted residual factors for significantly intense reflections	0.1547
Weighted residual factors for all reflections included in the refinement	0.1723
Goodness-of-fit parameter for all reflections included in the refinement	1.053
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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