Information card for entry 1569987

Structure parameters

• Formula: C21 H30 N6 O6
• Calculated formula: C21 H30 N6 O6
• 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: 11.3 ± 0.003 Å
• b: 4.5408 ± 0.0011 Å
• c: 21.909 ± 0.005 Å
• α: 90°
• β: 90.897 ± 0.007°
• γ: 90°
• Cell volume: 1124 ± 0.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.1761
• Residual factor for significantly intense reflections: 0.1179
• Weighted residual factors for significantly intense reflections: 0.308
• Weighted residual factors for all reflections included in the refinement: 0.3656
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No