Information card for entry 7226644

Structure parameters

• Formula: C34 H46 N6 O10 S2
• Calculated formula: C34 H42 N6 O10 S2
• SMILES: C1(=O)N(CC(=O)N(CC(=O)N(CC#C)CC(=O)N(CC(=O)N(CC(=O)N(C1)CC#C)CC#C)CC#C)CC#C)CC#C.CS(C)=O.O.CS(C)=O.O
• Title of publication: Ring size effect on the solid state assembly of propargyl substituted hexa- and octacyclic peptoids
• Authors of publication: Tedesco, Consiglia; Meli, Alessandra; Macedi, Eleonora; Iuliano, Veronica; Ricciardulli, Antonio G.; De Riccardis, Francesco; Vaughan, Gavin B. M.; Smith, Vincent J.; Barbour, Leonard J.; Izzo, Irene
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 46
• Pages of publication: 8838
• a: 13.022 ± 0.002 Å
• b: 17.377 ± 0.003 Å
• c: 8.6788 ± 0.0015 Å
• α: 90°
• β: 102.255 ± 0.004°
• γ: 90°
• Cell volume: 1919.1 ± 0.6 ų
• Cell temperature: 100 ± 0.5 K
• Ambient diffraction temperature: 100 ± 0.5 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1987
• Residual factor for significantly intense reflections: 0.1145
• Weighted residual factors for significantly intense reflections: 0.2724
• Weighted residual factors for all reflections included in the refinement: 0.363
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No