Crystallography Open Database

Information card for entry 7052849

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Structure parameters

Formula	C15 H15 N3 O3
Calculated formula	C15 H15 N3 O3
SMILES	CN(C)c1ccc(cc1)/C=C/C=C1C(=O)NC(=O)NC1=O
Title of publication	Probing the surface polarity of inorganic oxides using merocyanine-type dyes derived from barbituric acid
Authors of publication	Seifert, Susan; Seifert, Andreas; Brunklaus, Gunther; Hofmann, Katja; Rüffer, Tobias; Lang, Heinrich; Spange, Stefan
Journal of publication	New Journal of Chemistry
Year of publication	2012
Journal volume	36
Journal issue	3
Pages of publication	674
a	4.5663 ± 0.0002 Å
b	9.6254 ± 0.0005 Å
c	30.3857 ± 0.0014 Å
α	90°
β	91.668 ± 0.005°
γ	90°
Cell volume	1334.96 ± 0.11 Å³
Cell temperature	105 K
Ambient diffraction temperature	105 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0694
Residual factor for significantly intense reflections	0.0565
Weighted residual factors for significantly intense reflections	0.146
Weighted residual factors for all reflections included in the refinement	0.153
Goodness-of-fit parameter for all reflections included in the refinement	0.958
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
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.	7052849.cif
180082	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 7/05/28.	7052849.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7052849.cif
37717	2012-03-04	../uploads/cif-deposit/cod/cif Adding structures of 7052849 via cif-deposit CGI script.	7052849.cif