Information card for entry 7213424

Structure parameters

• Formula: C27 H15 N3 O9
• Calculated formula: C27 H15 N3 O9
• SMILES: O=C(c1cc(cc(c1)C(=O)c1ccc(N(=O)=O)cc1)C(=O)c1ccc(N(=O)=O)cc1)c1ccc(N(=O)=O)cc1
• Title of publication: Structural characterization of crystalline inclusion complexes formed from 1,3,5-triaroylbenzene derivatives—a new family of inclusion hosts
• Authors of publication: Pigge, F. Christopher; Ghasedi, Fatemeh; Zheng, Zhanmiao; Rath, Nigam P.; Nichols, Gary; Chickos, James S.
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 2
• Year of publication: 2000
• Journal issue: 12
• Pages of publication: 2458
• a: 13.352 ± 0.0002 Å
• b: 12.0843 ± 0.0002 Å
• c: 15.0708 ± 0.0002 Å
• α: 90°
• β: 95.994 ± 0.001°
• γ: 90°
• Cell volume: 2418.37 ± 0.06 ų
• Cell temperature: 218 ± 2 K
• Ambient diffraction temperature: 218 ± 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: 0.0541
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.0975
• Weighted residual factors for all reflections included in the refinement: 0.1054
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No