Crystallography Open Database

Information card for entry 7225984

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Coordinates	7225984.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Subphthalocynaine-Azobenzene-Subphthalocynaine
Chemical name	spc-azo-spc
Formula	C60 H32 B2 N14 O2
Calculated formula	C60 H32 B2 N14 O2
SMILES	[B]12([n]3c4=Nc5c6c(c(n15)N=c1n2c(=Nc3c2c4cccc2)c2ccccc12)cccc6)Oc1ccc(/N=N/c2ccc(O[B]34[n]5c6c7ccccc7c5=Nc5n3c(N=c3n4c(=N6)c4c3cccc4)c3c5cccc3)cc2)cc1
Title of publication	Photoisomerization and Optical Properties of Subphthalocyanine-azobenzene-subphthalocyanine Triad
Authors of publication	Shi, Maohu; Zhao, Yue; Xu, Hai-Jun; Mack, John; Yin, Luan; Wang, Xiaoyong; Shen, Zhen
Journal of publication	RSC Adv.
Year of publication	2016
a	10.671 ± 0.003 Å
b	11.787 ± 0.003 Å
c	12.167 ± 0.003 Å
α	90.26 ± 0.004°
β	94.29 ± 0.005°
γ	105.427 ± 0.004°
Cell volume	1470.6 ± 0.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.2085
Residual factor for significantly intense reflections	0.1265
Weighted residual factors for significantly intense reflections	0.2664
Weighted residual factors for all reflections included in the refinement	0.2973
Goodness-of-fit parameter for all reflections included in the refinement	1.003
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
184554 (current)	2016-07-20	cif/ Adding structures of 7225984 via cif-deposit CGI script.	7225984.cif