Information card for entry 4001642

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 ų
• 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 Fobs: No