Information card for entry 7224945

Structure parameters

• Formula: C44 H72 N10 O11
• Calculated formula: C44 H72 N10 O11
• SMILES: O=C(NC)[C@H](NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)[C@H](NC(=O)OC(C)(C)C)Cc1ccncc1)(C)C)(C)C)(C)C)(C)C)(C)C)Cc1ccncc1.O.OCC
• Title of publication: Metal-driven assembly of peptidic foldamers: formation of molecular tapes
• Authors of publication: Solà, Jordi; Bolte, Michael; Alfonso, Ignacio
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 21
• Pages of publication: 3793
• a: 16.7243 ± 0.001 Å
• b: 16.7433 ± 0.0009 Å
• c: 17.6543 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4943.6 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.114
• Residual factor for significantly intense reflections: 0.0841
• Weighted residual factors for significantly intense reflections: 0.2063
• Weighted residual factors for all reflections included in the refinement: 0.2243
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No