Crystallography Open Database

Information card for entry 7112566

Preview

Coordinates	7112566.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30.4 H18.8 Cl4.8 N4 O2
Calculated formula	C29 H16 Cl2 N4 O2
SMILES	O(c1c(c(ccc1)C#N)C#N)c1ccccc1c1ccccc1Oc1c(c(ccc1)C#N)C#N.C(Cl)Cl
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	8.9371 ± 0.0004 Å
b	10.3208 ± 0.0005 Å
c	16.1899 ± 0.0007 Å
α	77.863 ± 0.002°
β	81.983 ± 0.002°
γ	78.622 ± 0.002°
Cell volume	1423.75 ± 0.11 Å³
Cell temperature	90 ± 0.5 K
Ambient diffraction temperature	90 ± 0.5 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0697
Residual factor for significantly intense reflections	0.0656
Weighted residual factors for significantly intense reflections	0.1435
Weighted residual factors for all reflections included in the refinement	0.1451
Goodness-of-fit parameter for all reflections included in the refinement	1.104
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
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7112566.cif
111085	2014-04-20	cif/ Adding structures of 7112563, 7112564, 7112565, 7112566 via cif-deposit CGI script.	7112566.cif