Information card for entry 7017014

Structure parameters

• Formula: C64 H84 N4 O4 Zn
• Calculated formula: C64 H84 N4 O4 Zn
• SMILES: c12=Cc3n4c(C(=c5c(c(c6C=c7n8c(=C(c(c(c1CCCCCC)C)[n]2[Zn]48[n]56)c1cc(OC)cc(OC)c1)c(C)c7CCCCCC)CCCCCC)C)c1cc(OC)cc(OC)c1)c(c3CCCCCC)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: 8.243 ± 0.0002 Å
• b: 13.0858 ± 0.0003 Å
• c: 13.5204 ± 0.0004 Å
• α: 76.6654 ± 0.0011°
• β: 85.1757 ± 0.0011°
• γ: 79.985 ± 0.0016°
• Cell volume: 1395.98 ± 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: 0.0574
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for all reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.0522
• Weighted residual factors for all reflections included in the refinement: 0.0522
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0937
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No