Information card for entry 2203443

Structure parameters

• Chemical name: 14,16-Bis(ethoxycarbonyl)2,11-bis(4-tolylsulfonyl)-2,11-diaza[3.3](1,3)- benzeno(2,6)pyridino[2]phane
• Formula: C35 H37 N3 O8 S2
• Calculated formula: C35 H37 N3 O8 S2
• SMILES: C1N(Cc2cccc(n2)CN(Cc2c(cc(c1c2)C(=O)OCC)C(=O)OCC)S(=O)(=O)c1ccc(cc1)C)S(=O)(=O)c1ccc(cc1)C
• Title of publication: Diaza[3.3]benzenopyridino[2]phane
• Authors of publication: Boomgaarden, Wolfgang; Nieger, Martin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 4
• Pages of publication: o523 - o524
• a: 9.504 ± 0.001 Å
• b: 11.359 ± 0.001 Å
• c: 17.548 ± 0.001 Å
• α: 104.69 ± 0.01°
• β: 97.85 ± 0.01°
• γ: 106.77 ± 0.01°
• Cell volume: 1709 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0598
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1209
• Weighted residual factors for all reflections included in the refinement: 0.1296
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes