Information card for entry 1515355

Structure parameters

• Chemical name: 12
• Formula: C20 H26 N4 O2
• Calculated formula: C20 H26 N4 O2
• SMILES: O=C(N[C@H](c1ccccc1)C)NCCNC(=O)N[C@@H](C)c1ccccc1
• Title of publication: Anion tuning of chiral bis(urea) low molecular weight gels
• Authors of publication: Lloyd, Gareth O.; Piepenbrock, Marc-Oliver M.; Foster, Jonathan A.; Clarke, Nigel; Steed, Jonathan W.
• Journal of publication: Soft Matter
• Year of publication: 2012
• Journal volume: 8
• Journal issue: 1
• Pages of publication: 204
• a: 12.1914 ± 0.0014 Å
• b: 4.6342 ± 0.0006 Å
• c: 17.341 ± 0.002 Å
• α: 90°
• β: 107.849 ± 0.005°
• γ: 90°
• Cell volume: 932.6 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1602
• Residual factor for significantly intense reflections: 0.0972
• Weighted residual factors for significantly intense reflections: 0.2219
• Weighted residual factors for all reflections included in the refinement: 0.255
• Goodness-of-fit parameter for all reflections included in the refinement: 0.896
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No