Crystallography Open Database

Information card for entry 4349483

Preview

Coordinates	4349483.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H60 Cl4 Mg N8 O6
Calculated formula	C54 H60 Cl4 Mg N8 O6
SMILES	[Mg]123([n]4c5=Nc6c7c(c(n16)N=c1c6c(c([n]21)N=c1c2c(c(=Nc4c4c5c(ccc4OCCCCC)OCCCCC)n31)cc(c(c2)Cl)Cl)c(ccc6OCCCCC)OCCCCC)cc(c(c7)Cl)Cl)[OH]C.CO
Title of publication	ABAB-type phthalocyanines simultaneously bearing electron donating and electron accepting groups. Synthesis, spectroscopy, and structure
Authors of publication	Cao, Wei; Wang, Kang; Ledoux-Rak, Isabelle; Jiang, Jianzhuang
Journal of publication	Inorganic Chemistry Frontiers
Year of publication	2016
Journal volume	3
Journal issue	9
Pages of publication	1146
a	11.3936 ± 0.0012 Å
b	15.0984 ± 0.001 Å
c	16.4187 ± 0.0015 Å
α	83.898 ± 0.007°
β	89.844 ± 0.008°
γ	69.577 ± 0.008°
Cell volume	2630.1 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0538
Residual factor for significantly intense reflections	0.0452
Weighted residual factors for significantly intense reflections	0.1206
Weighted residual factors for all reflections included in the refinement	0.1277
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
234811 (current)	2019-11-23	cif/ Adding structures of 4349482, 4349483 via cif-deposit CGI script.	4349483.cif