Crystallography Open Database

Information card for entry 4510791

Preview

Coordinates	4510791.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C76 H40 Br Cl18 Fe N8 P2
Calculated formula	C76 H40 Br Cl18 Fe N8 P2
Title of publication	Molecular Design of Anionic Phthalocyanines with π‒π Stacking Columnar Arrangement. Crystal Structures, Optical, and Magnetic Properties of Salts with the Iron(I) Hexadecachlorophthalocyanine Anions
Authors of publication	Konarev, Dmitri V.; Zorina, Leokadiya V.; Ishikawa, Manabu; Khasanov, Salavat S.; Otsuka, Akihiro; Yamochi, Hideki; Saito, Gunzi; Lyubovskaya, Rimma N.
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	11
Pages of publication	4930
a	10.765 ± 0.001 Å
b	17.305 ± 0.002 Å
c	20.621 ± 0.002 Å
α	79.53 ± 0.01°
β	76.34 ± 0.01°
γ	84.04 ± 0.01°
Cell volume	3663.2 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2454
Residual factor for significantly intense reflections	0.0782
Weighted residual factors for significantly intense reflections	0.1527
Weighted residual factors for all reflections included in the refinement	0.2318
Goodness-of-fit parameter for all reflections included in the refinement	0.922
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179654 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/07.	4510791.cif
113173	2014-05-08	cif/ Adding structures of 4510791 via cif-deposit CGI script.	4510791.cif