Information card for entry 7017012

Structure parameters

• Formula: C60 H72 F4 N4 Zn
• Calculated formula: C60 H72 F4 N4 Zn
• SMILES: c12=C(c3cc(F)cc(F)c3)c3c(c(c4=Cc5c(c(c6C(=c7c(c(c8C=c(n1[Zn](n56)([n]34)[n]78)c(c2C)CCCCCC)CCCCCC)C)c1cc(F)cc(F)c1)C)CCCCCC)CCCCCC)C
• Title of publication: Complexes of aryl-substituted porphyrins and naphthalenediimide (NDI): investigations by synchrotron X-ray diffraction and NMR spectroscopy.
• Authors of publication: Tong, Lok H.; Pengo, Paolo; Clegg, William; Lowe, John P.; Raithby, Paul R.; Sanders, Jeremy K. M.; Pascu, Sofia I.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 41
• Pages of publication: 10833 - 10842
• a: 5.721 ± 0.0003 Å
• b: 14.972 ± 0.0007 Å
• c: 15.157 ± 0.0014 Å
• α: 96.58 ± 0.002°
• β: 100.95 ± 0.003°
• γ: 96.31 ± 0.0016°
• Cell volume: 1254.64 ± 0.15 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.1156
• Residual factor for significantly intense reflections: 0.0696
• Weighted residual factors for all reflections: 0.0952
• Weighted residual factors for significantly intense reflections: 0.0736
• Weighted residual factors for all reflections included in the refinement: 0.0736
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0782
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No