Crystallography Open Database

Information card for entry 7113364

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Structure parameters

Formula	C19 H18 N2 O3
Calculated formula	C19 H18 N2 O3
SMILES	o1c2ccccc2c2c(c1=O)c(=O)n1CCCN3CCCCc2c13
Title of publication	Pentacyclic coumarin-based blue emitters – the case of bifunctional nucleophilic behavior of amidines
Authors of publication	Yevgen M. Poronik; Daniel T. Gryko
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	5688
a	14.939 ± 0.0016 Å
b	9.9164 ± 0.0011 Å
c	19.963 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2957.3 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.041
Residual factor for significantly intense reflections	0.0393
Weighted residual factors for significantly intense reflections	0.1101
Weighted residual factors for all reflections included in the refinement	0.1117
Goodness-of-fit parameter for all reflections included in the refinement	1.058
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7113364.cif
180247	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/33.	7113364.cif
114544	2014-05-26	cif/ Adding structures of 7113364 via cif-deposit CGI script.	7113364.cif