Information card for entry 7214819

Structure parameters

• Formula: C36 H32 N4 O5 S
• Calculated formula: C36 H32 N4 O5 S
• SMILES: O=C(Nc1ccccc1NC(=O)c1cccc(c1)C(=O)Nc1ccccc1NC(=O)c1ccccc1)c1ccccc1.S(=O)(C)C
• Title of publication: Structural analysis of two foldamer-type oligoamides ‒ the effect of hydrogen bonding on solvate formation, crystal structures and molecular conformation
• Authors of publication: Suhonen, Aku; Nauha, Elisa; Salorinne, Kirsi; Helttunen, Kaisa; Nissinen, Maija
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 21
• Pages of publication: 7398
• a: 8.881 ± 0.0004 Å
• b: 14.2224 ± 0.0007 Å
• c: 14.3149 ± 0.0006 Å
• α: 114.149 ± 0.002°
• β: 97.447 ± 0.002°
• γ: 100.481 ± 0.004°
• Cell volume: 1579.84 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0751
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.118
• Weighted residual factors for all reflections included in the refinement: 0.1335
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No