Information card for entry 1516498

Structure parameters

• Formula: C34 H28 N2 O4
• Calculated formula: C34 H28 N2 O4
• SMILES: Oc1c(O)c(ccc1C(=N\c1ccc(OC)cc1)\c1ccccc1)/C(=N/c1ccc(OC)cc1)c1ccccc1
• Title of publication: Reversible-irreversible approach to Schiff base macrocycles: access to isomeric macrocycles with multiple salphen pockets.
• Authors of publication: Frischmann, Peter D.; Jiang, Jian; Hui, Joseph K.-H.; Grzybowski, Joseph J.; MacLachlan, Mark J.
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 6
• Pages of publication: 1255 - 1258
• a: 16.1351 ± 0.0009 Å
• b: 15.7795 ± 0.0012 Å
• c: 21.2316 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5405.6 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0934
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.1013
• Weighted residual factors for all reflections included in the refinement: 0.1255
• Goodness-of-fit parameter for all reflections included in the refinement: 0.931
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No