Information card for entry 1564110

Structure parameters

• Formula: C18 H22 N2 O6
• Calculated formula: C18 H22 N2 O6
• SMILES: O=C(O)[C@H](NC(=O)[C@H](NC(=O)COc1cc2ccccc2cc1)C)C.O
• Title of publication: Understanding gel-to-crystal transitions in supramolecular gels.
• Authors of publication: Giuri, Demetra; Marshall, Libby J.; Wilson, Claire; Seddon, Annela; Adams, Dave J.
• Journal of publication: Soft matter
• Year of publication: 2021
• Journal volume: 17
• Journal issue: 30
• Pages of publication: 7221 - 7226
• a: 5.8565 ± 0.0007 Å
• b: 8.6565 ± 0.0012 Å
• c: 36.543 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1852.6 ± 0.5 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 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: 0.0947
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.0833
• Weighted residual factors for all reflections included in the refinement: 0.0992
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No