Information card for entry 7017013

Structure parameters

• Formula: C60 H66 F10 N4 Zn
• Calculated formula: C60 H66 F10 N4 Zn
• SMILES: c1(c(c2C(=c3c(c(c4=Cc5c(c(c6=C(c7c(c(c8C=c1[n]2[Zn](n34)(n78)[n]56)CCCCCC)C)c1c(F)c(F)c(F)c(F)c1F)C)CCCCCC)CCCCCC)C)c1c(F)c(F)c(F)c(F)c1F)C)CCCCCC
• 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: 8.1034 ± 0.0002 Å
• b: 13.3167 ± 0.0003 Å
• c: 13.5586 ± 0.0004 Å
• α: 106.054 ± 0.001°
• β: 95.4992 ± 0.001°
• γ: 105.847 ± 0.0015°
• Cell volume: 1329.18 ± 0.06 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 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: 0.0563
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for all reflections: 0.0596
• Weighted residual factors for significantly intense reflections: 0.0544
• Weighted residual factors for all reflections included in the refinement: 0.0544
• Goodness-of-fit parameter for all reflections included in the refinement: 1.2213
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No