Information card for entry 4028017

Structure parameters

• Common name: (IO)3:2DMSO
• Formula: C43 H36 N6 O8 S2
• Calculated formula: C43 H36 N6 O8 S2
• SMILES: O=C1N(C(=O)c2cc(C(=O)N(C(=O)c3cc(C(=O)N(C(=O)c4cc1ccc4)c1ncccc1)ccc3)c1ncccc1)ccc2)c1ncccc1.S(=O)(C)C.S(=O)(C)C
• Title of publication: Trezimides and Tennimides: New Imide-Based Macrocycles
• Authors of publication: Pavle Mocilac; John F. Gallagher
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 2355 - 2361
• a: 12.5381 ± 0.0001 Å
• b: 11.7299 ± 0.0001 Å
• c: 28.1349 ± 0.0003 Å
• α: 90°
• β: 92.935 ± 0.001°
• γ: 90°
• Cell volume: 4132.39 ± 0.07 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• 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: 0.0607
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.1586
• Weighted residual factors for all reflections included in the refinement: 0.1625
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No