Crystallography Open Database

Information card for entry 4001642

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Coordinates	4001642.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Copper Hexadecafluorophthalocyanine
Chemical name	(29F,31F-phthalocyaninato(2-)-N29,N30,N31,N32)copper
Formula	C32 Cu F16 N8
Calculated formula	C32 Cu F16 N8
SMILES	[Cu]123[n]4c5=Nc6n1c(c1c6c(F)c(F)c(F)c1F)N=c1c6c(F)c(F)c(F)c(F)c6c([n]21)N=c1n3c(c2c1c(F)c(F)c(F)c2F)=Nc4c1c(F)c(F)c(F)c(F)c51
Title of publication	Resolving the Nanoscale Morphology and Crystallographic Structure of Molecular Thin Films: F16CuPc on Graphene Oxide
Authors of publication	Pandey, Priyanka A.; Rochford, Luke A.; Keeble, Dean S.; Rourke, Jonathan P.; Jones, Tim S.; Beanland, Richard; Wilson, Neil R.
Journal of publication	Chemistry of Materials
Year of publication	2012
Journal volume	24
Journal issue	7
Pages of publication	1365
a	4.86 ± 0.03 Å
b	10.22 ± 0.04 Å
c	14.8 ± 0.08 Å
α	74.14 ± 0.15°
β	87.14 ± 0.11°
γ	80.75 ± 0.15°
Cell volume	698 ± 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	0.1999
Residual factor for significantly intense reflections	0.1238
Weighted residual factors for significantly intense reflections	0.2882
Weighted residual factors for all reflections included in the refinement	0.367
Goodness-of-fit parameter for all reflections included in the refinement	1.007
Diffraction radiation wavelength	0.6889 Å
Diffraction radiation type	Synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

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