Information card for entry 2239830

Structure parameters

• Common name: 1,5-Diphthalimido-3-[2-(tritylsulfanyl)benzyl]-3-azapentane
• Chemical name: 2,2'-({[2-(Tritylsulfanyl)benzyl]azanediyl}bis(ethane-2,1-diyl))bis(isoindoline-1,3-dione)
• Formula: C46 H37 N3 O4 S
• Calculated formula: C46 H37 N3 O4 S
• SMILES: S(c1ccccc1CN(CCN1C(=O)c2ccccc2C1=O)CCN1C(=O)c2ccccc2C1=O)C(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Crystal structure of 2,2'-({[2-(tritylsulfanyl)benzyl]azanediyl}bis(ethane-2,1-diyl))bis(isoindoline-1,3-dione)
• Authors of publication: Flörke, Ulrich; Neuba, Adam; Ortmeyer, Jochen; Henkel, Gerald
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 9
• Pages of publication: o895 - o896
• a: 9.8512 ± 0.0011 Å
• b: 11.561 ± 0.0013 Å
• c: 16.945 ± 0.002 Å
• α: 88.712 ± 0.003°
• β: 81.146 ± 0.003°
• γ: 69.421 ± 0.002°
• Cell volume: 1784.1 ± 0.4 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 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: 0.0644
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1023
• Weighted residual factors for all reflections included in the refinement: 0.1129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes