Information card for entry 7214818

Structure parameters

• Formula: C36 H32 N4 O5 S
• Calculated formula: C36 H32 N4 O5 S
• 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: 8.8462 ± 0.0001 Å
• b: 9.6181 ± 0.0001 Å
• c: 18.7208 ± 0.0001 Å
• α: 84.621 ± 0.001°
• β: 85.074 ± 0.001°
• γ: 81.72 ± 0.001°
• Cell volume: 1565.05 ± 0.03 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: 0.1226
• Residual factor for significantly intense reflections: 0.0677
• Weighted residual factors for significantly intense reflections: 0.1413
• Weighted residual factors for all reflections included in the refinement: 0.1715
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No