Information card for entry 4028018

Structure parameters

• Common name: (IO)4_CHCl3
• Formula: C53 H33 Cl3 N8 O8
• Calculated formula: C53 H33 Cl3 N8 O8
• SMILES: O=C1N(C(=O)c2cc(C(=O)N(C(=O)c3cc(C(=O)N(C(=O)c4cc(C(=O)N(C(=O)c5cc1ccc5)c1ncccc1)ccc4)c1ncccc1)ccc3)c1ncccc1)ccc2)c1ncccc1.ClC(Cl)Cl
• 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: 11.9279 ± 0.0009 Å
• b: 12.0291 ± 0.0009 Å
• c: 16.8723 ± 0.0013 Å
• α: 84.618 ± 0.006°
• β: 86.984 ± 0.006°
• γ: 76.201 ± 0.007°
• Cell volume: 2339.5 ± 0.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 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: 0.0567
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1118
• Weighted residual factors for all reflections included in the refinement: 0.1232
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No