Crystallography Open Database

Information card for entry 7112565

Preview

Coordinates	7112565.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H30 N4 O6
Calculated formula	C30 H30 N4 O6
SMILES	O(c1cc(c(cc1Oc1ccc(NC(=O)OC(C)(C)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	10.0348 ± 0.0005 Å
b	12.0728 ± 0.0006 Å
c	13.3158 ± 0.001 Å
α	110.46 ± 0.005°
β	102.622 ± 0.004°
γ	101.132 ± 0.004°
Cell volume	1409.38 ± 0.16 Å³
Cell temperature	90 ± 0.5 K
Ambient diffraction temperature	90 ± 0.5 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.044
Residual factor for significantly intense reflections	0.037
Weighted residual factors for significantly intense reflections	0.096
Weighted residual factors for all reflections included in the refinement	0.102
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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.	7112565.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.	7112565.cif
111085	2014-04-20	cif/ Adding structures of 7112563, 7112564, 7112565, 7112566 via cif-deposit CGI script.	7112565.cif