Crystallography Open Database

Information card for entry 7053018

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Structure parameters

Formula	C18 H14 N4 O
Calculated formula	C18 H14 N4 O
SMILES	O=C(Nc1nc2ccccc2cc1)Nc1cccc2cc[nH]c12
Title of publication	Non-symmetric substituted ureas locked in an (E,Z) conformation: an unusual anion binding via supramolecular assembly
Authors of publication	Olivari, Martina; Caltagirone, Claudia; Garau, Alessandra; Isaia, Francesco; Light, Mark E.; Lippolis, Vito; Montis, Riccardo; Scorciapino, Mariano Andrea
Journal of publication	New Journal of Chemistry
Year of publication	2013
Journal volume	37
Journal issue	3
Pages of publication	663
a	22.003 ± 0.004 Å
b	7.1308 ± 0.0014 Å
c	18.677 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	2930.4 ± 1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0859
Residual factor for significantly intense reflections	0.0624
Weighted residual factors for significantly intense reflections	0.1016
Weighted residual factors for all reflections included in the refinement	0.1085
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301851 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure.	7053018.cif
180084	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/30.	7053018.cif
75564	2013-03-10	cif/ Adding structures of 7053017, 7053018, 7053019 via cif-deposit CGI script.	7053018.cif