Crystallography Open Database

Information card for entry 7112563

Preview

Coordinates	7112563.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H17 N3 O3
Calculated formula	C19 H17 N3 O3
SMILES	O(c1c(c(ccc1)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	16.266 ± 0.004 Å
b	11.114 ± 0.003 Å
c	9.8401 ± 0.0016 Å
α	90°
β	101.629 ± 0.013°
γ	90°
Cell volume	1742.4 ± 0.7 Å³
Cell temperature	90 ± 0.5 K
Ambient diffraction temperature	90 ± 0.5 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.074
Residual factor for significantly intense reflections	0.047
Weighted residual factors for significantly intense reflections	0.108
Weighted residual factors for all reflections included in the refinement	0.121
Goodness-of-fit parameter for all reflections included in the refinement	1.017
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
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.	7112563.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7112563.cif
111085	2014-04-20	cif/ Adding structures of 7112563, 7112564, 7112565, 7112566 via cif-deposit CGI script.	7112563.cif