Crystallography Open Database

Information card for entry 7118162

Preview

Coordinates	7118162.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H16 N2 O4
Calculated formula	C12 H16 N2 O4
SMILES	O=C(NCCCC)Nc1ccc(c(O)c1)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	5.1412 ± 0.0004 Å
b	26.4969 ± 0.0019 Å
c	9.2776 ± 0.0007 Å
α	90°
β	105.207 ± 0.002°
γ	90°
Cell volume	1219.59 ± 0.16 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120.15 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0635
Residual factor for significantly intense reflections	0.0431
Weighted residual factors for significantly intense reflections	0.096
Weighted residual factors for all reflections included in the refinement	0.1046
Goodness-of-fit parameter for all reflections included in the refinement	1.027
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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