Information card for entry 1515353

Structure parameters

• Formula: C22 H30 N4 O2
• Calculated formula: C22 H30 N4 O2
• SMILES: O=C(NCCCCNC(=O)N[C@@H](C)c1ccccc1)N[C@H](c1ccccc1)C
• 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: 35.285 ± 0.015 Å
• b: 4.651 ± 0.002 Å
• c: 12.784 ± 0.005 Å
• α: 90°
• β: 97.518 ± 0.007°
• γ: 90°
• Cell volume: 2080 ± 1.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0888
• Residual factor for significantly intense reflections: 0.0762
• Weighted residual factors for significantly intense reflections: 0.196
• Weighted residual factors for all reflections included in the refinement: 0.2024
• Goodness-of-fit parameter for all reflections included in the refinement: 1.157
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No