Information card for entry 2207977

Structure parameters

• Chemical name: 1,4-Bis{N-[4-(ethoxycarbonyl)benzyl]-N-(4-tolylsulfonyl)aminomethyl}benzene
• Formula: C42 H44 N2 O8 S2
• Calculated formula: C42 H44 N2 O8 S2
• SMILES: CCOC(=O)c1ccc(cc1)CN(S(=O)(=O)c1ccc(cc1)C)Cc1ccc(cc1)CN(S(=O)(=O)c1ccc(cc1)C)Cc1ccc(cc1)C(=O)OCC
• Title of publication: 1,4-Bis{<i>N</i>-[4-(ethoxycarbonyl)benzyl]-<i>N</i>-(4-tolylsulfonyl)aminomethyl}benzene
• Authors of publication: Nieger, Martin; Schwierz, Holger; Vögtle, Fritz
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 2
• Pages of publication: o576 - o578
• a: 6.7007 ± 0.0002 Å
• b: 11.7108 ± 0.0005 Å
• c: 13.1888 ± 0.0005 Å
• α: 78.912 ± 0.002°
• β: 80.801 ± 0.002°
• γ: 73.492 ± 0.002°
• Cell volume: 967.64 ± 0.06 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0388
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0893
• Weighted residual factors for all reflections included in the refinement: 0.0927
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes