Information card for entry 1569984

Structure parameters

• Formula: C22 H29 N6 O4.5
• Calculated formula: C22 H29 N6 O4.5
• 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: 11.278 ± 0.002 Å
• b: 4.5289 ± 0.001 Å
• c: 22.111 ± 0.005 Å
• α: 90°
• β: 91.188 ± 0.005°
• γ: 90°
• Cell volume: 1129.1 ± 0.4 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.2428
• Residual factor for significantly intense reflections: 0.0792
• Weighted residual factors for significantly intense reflections: 0.1343
• Weighted residual factors for all reflections included in the refinement: 0.1785
• Goodness-of-fit parameter for all reflections included in the refinement: 0.932
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No