Information card for entry 7228706

Structure parameters

• Formula: C30 H38 N6 O8
• Calculated formula: C30 H38 N6 O8
• SMILES: C1(=O)CN(CC#C)C(=O)CN(C(=O)CN(CCOC)C(=O)CN(CC#C)C(=O)CN(CC#C)C(=O)CN1CCOC)CC#C
• Title of publication: Molecular recognition and solvatomorphism in a cyclic peptoid. Formation of a stable 1D porous framework.
• Authors of publication: Macedi, Eleonora; Meli, Alessandra; De Riccardis, Francesco; Rossi, Patrizia; smith, vincent; Barbour, Len; Izzo, Irene; Tedesco, Consiglia
• Journal of publication: CrystEngComm
• Year of publication: 2017
• a: 8.5875 ± 0.0008 Å
• b: 10.3508 ± 0.0008 Å
• c: 10.6762 ± 0.0008 Å
• α: 67.884 ± 0.007°
• β: 86.63 ± 0.007°
• γ: 68.351 ± 0.008°
• Cell volume: 813.6 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.087
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.0971
• Weighted residual factors for all reflections included in the refinement: 0.1099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No