Information card for entry 2001834

Structure parameters

• Formula: C26 H23 N7 O6
• Calculated formula: C26 H23 N7 O6
• SMILES: c1ccccn1.C1N(CN(CN1c1ccc(cc1)N(=O)=O)c1ccc(cc1)N(=O)=O)c1ccc(cc1)N(=O)=O
• Title of publication: A twist-boat 1,3,5-triaryl-1,3,5-triazacyclohexane: X-ray analysis of the inclusion compound formed between 1,3,5-tris(<i>p</i>-nitrophenyl)-1,3,5-triazacyclohexane and pyridine
• Authors of publication: Adam, D.; McCabe, P. H.; Sim, G. A.; Bouchemma, A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1993
• Journal volume: 49
• Journal issue: 4
• Pages of publication: 837 - 841
• a: 9.848 ± 0.003 Å
• b: 10.636 ± 0.003 Å
• c: 23.216 ± 0.004 Å
• α: 90°
• β: 93.11 ± 0.02°
• γ: 90°
• Cell volume: 2428.1 ± 1.1 ų
• Cell temperature: 293 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 significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.05
• Goodness-of-fit parameter for significantly intense reflections: 2.42
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No