Information card for entry 7017016

Structure parameters

• Formula: C92 H114 N6 O6 Zn
• Calculated formula: C92 H114 N6 O6 Zn
• SMILES: c12=Cc3c(c(c4C(=c5c(c(c6[n]5[Zn]5([n]2c(c(c1CCCCCC)C)C(=c1c(c(c(=C6)n51)CCCCCC)C)c1cccc(c1)OCC=C)n34)CCCCCC)C)c1cccc(OCC=C)c1)C)CCCCCC.N1(C(=O)c2c3c(C1=O)ccc1c3c(cc2)C(=O)N(C1=O)CCCCCC)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: 9.207 ± 0.001 Å
• b: 12.543 ± 0.001 Å
• c: 17.287 ± 0.001 Å
• α: 88.83 ± 0.02°
• β: 86.38 ± 0.03°
• γ: 87.52 ± 0.03°
• Cell volume: 1990.2 ± 0.3 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: 0.0479
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for all reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.0396
• Weighted residual factors for all reflections included in the refinement: 0.0396
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1401
• Diffraction radiation wavelength: 0.6775 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No