Information card for entry 7226645

Structure parameters

• Formula: C42 H48 N8 O10
• Calculated formula: C42 H48 N8 O10
• SMILES: C1(=O)N(CC(=O)N(CC(=O)N(CC(=O)N(CC#C)CC(=O)N(CC(=O)N(CC(=O)N(CC(=O)N(C1)CC#C)CC#C)CC#C)CC#C)CC#C)CC#C)CC#C.CO.CO
• 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: 29.138 ± 0.011 Å
• b: 8.033 ± 0.002 Å
• c: 21.635 ± 0.008 Å
• α: 90°
• β: 118.774 ± 0.007°
• γ: 90°
• Cell volume: 4439 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.2229
• Residual factor for significantly intense reflections: 0.089
• Weighted residual factors for significantly intense reflections: 0.1798
• Weighted residual factors for all reflections included in the refinement: 0.2361
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No