Crystallography Open Database

Information card for entry 7112564

Preview

Coordinates	7112564.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H17 N3 O3
Calculated formula	C19 H17 N3 O3
SMILES	O(c1cc(c(cc1)C#N)C#N)c1ccc(NC(=O)OC(C)(C)C)cc1
Title of publication	Syntheses and properties of trimethylaminophenoxy-substituted Zn((II))-phthalocyanines.
Authors of publication	Ongarora, Benson G.; Hu, Xiaoke; Li, Hairong; Fronczek, Frank R.; Vicente, M Graça H
Journal of publication	MedChemComm
Year of publication	2012
Journal volume	3
Journal issue	2
Pages of publication	179 - 194
a	10.139 ± 0.002 Å
b	8.597 ± 0.002 Å
c	20.157 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	1757 ± 0.7 Å³
Cell temperature	90 ± 0.5 K
Ambient diffraction temperature	90 ± 0.5 K
Number of distinct elements	4
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.034
Residual factor for significantly intense reflections	0.032
Weighted residual factors for significantly intense reflections	0.083
Weighted residual factors for all reflections included in the refinement	0.084
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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.	7112564.cif
180239	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 7/11/25.	7112564.cif
111085	2014-04-20	cif/ Adding structures of 7112563, 7112564, 7112565, 7112566 via cif-deposit CGI script.	7112564.cif