Information card for entry 2105318

Structure parameters

• Common name: (EsIO)4
• Formula: C60 H40 N8 O16
• Calculated formula: C60 H40 N8 O16
• SMILES: O=C1N(C(=O)c2cc(C(=O)N(C(=O)c3cc(C(=O)N(C(=O)c4cc(C(=O)N(C(=O)c5cc1ccc5)c1ncc(cc1)C(=O)OC)ccc4)c1ncc(cc1)C(=O)OC)ccc3)c1ncc(cc1)C(=O)OC)ccc2)c1ncc(cc1)C(=O)OC
• Title of publication: Entry point into new trimeric and tetrameric imide-based macrocyclic esters derived from isophthaloyl dichloride and methyl 6-aminonicotinate
• Authors of publication: Mocilac, Pavle; Gallagher, John F.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 1
• Pages of publication: 62 - 69
• a: 10.687 ± 0.0001 Å
• b: 22.4852 ± 0.0002 Å
• c: 22.6756 ± 0.0002 Å
• α: 90°
• β: 101.721 ± 0.001°
• γ: 90°
• Cell volume: 5335.31 ± 0.09 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.053
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.1086
• Weighted residual factors for all reflections included in the refinement: 0.1195
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No