Information card for entry 4509575

Structure parameters

• Formula: C30 H45 N3 O5
• Calculated formula: C30 H45 N3 O5
• SMILES: C1(=O)C(CC#CCNC(=O)C(CC#CCNC(=O)C(CC#CCN1)(C)C)(C)C)(C)C.CC(=O)OC(C)(C)C
• Title of publication: Supramolecular Walls from Cyclic Peptides: Modulating Nature and Strength of Weak Interactions
• Authors of publication: Baillargeon, Pierre; Dory, Yves L.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2009
• Journal volume: 9
• Journal issue: 8
• Pages of publication: 3638
• a: 15.633 ± 0.004 Å
• b: 10.125 ± 0.003 Å
• c: 19.812 ± 0.006 Å
• α: 90°
• β: 99.634 ± 0.005°
• γ: 90°
• Cell volume: 3091.7 ± 1.5 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 4
• 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: 0.065
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.1161
• Weighted residual factors for all reflections included in the refinement: 0.1261
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No