Crystallography Open Database

Information card for entry 7116908

Preview

Coordinates	7116908.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C80 H114 N8 S8
Calculated formula	C80 H114 N8 S8
Title of publication	1,4,8,11,15,18,22,25-Alkylsulfanyl phthalocyanines: effect of macrocycle distortion on spectroscopic and packing properties
Authors of publication	Yunus Zorlu; Ufuk Kumru; Umit Isci; Burcin Divrik; Erwann Jeanneau; Florian Albrieux; Yavuz Dede; Vefa Ahsen; Fabienne Dumoulin
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	6580
a	12.7956 ± 0.0011 Å
b	17.1258 ± 0.0015 Å
c	18.8008 ± 0.0016 Å
α	112.281 ± 0.004°
β	91.994 ± 0.005°
γ	94.129 ± 0.004°
Cell volume	3793.8 ± 0.6 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 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	0.0447
Residual factor for significantly intense reflections	0.0372
Weighted residual factors for all reflections	0.1021
Weighted residual factors for significantly intense reflections	0.0939
Weighted residual factors for all reflections included in the refinement	0.1021
Goodness-of-fit parameter for all reflections included in the refinement	0.9698
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
180283 (current)	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 7/11/69.	7116908.cif
134631	2015-04-03	cif/ Adding structures of 7116907, 7116908 via cif-deposit CGI script.	7116908.cif