Information card for entry 2105319

Structure parameters

• Common name: (EsIO)3
• Formula: C45 H30 N6 O12
• Calculated formula: C45 H30 N6 O12
• SMILES: O=C1N(C(=O)c2cc(C(=O)N(C(=O)c3cc(C(=O)N(C(=O)c4cc1ccc4)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: 16.3411 ± 0.0013 Å
• b: 16.5747 ± 0.0004 Å
• c: 17.4806 ± 0.0016 Å
• α: 87.273 ± 0.005°
• β: 83.35 ± 0.007°
• γ: 89.825 ± 0.004°
• Cell volume: 4697.4 ± 0.6 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1851
• Residual factor for significantly intense reflections: 0.1214
• Weighted residual factors for significantly intense reflections: 0.3073
• Weighted residual factors for all reflections included in the refinement: 0.3517
• Goodness-of-fit parameter for all reflections included in the refinement: 0.914
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No