Information card for entry 1569986

Structure parameters

• Formula: C21 H26 N6 O4
• Calculated formula: C21 H26 N6 O4
• SMILES: O=C(N[C@@H](c1ccccc1)C)NNC(=O)CC(=O)NNC(=O)N[C@H](c1ccccc1)C
• Title of publication: Pathway complexity in fibre assembly: from liquid crystals to hyper-helical gelmorphs.
• Authors of publication: Contreras-Montoya, Rafael; Smith, James P.; Boothroyd, Stephen C.; Aguilar, Juan A.; Mirzamani, Marzieh; Screen, Martin A.; Yufit, Dmitry S.; Robertson, Mark; He, Lilin; Qian, Shuo; Kumari, Harshita; Steed, Jonathan W.
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 41
• Pages of publication: 11389 - 11401
• a: 14.3484 ± 0.0008 Å
• b: 9.2167 ± 0.0005 Å
• c: 17.5718 ± 0.0009 Å
• α: 90°
• β: 110.049 ± 0.002°
• γ: 90°
• Cell volume: 2183 ± 0.2 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.0932
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.1122
• Weighted residual factors for all reflections included in the refinement: 0.1256
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No