Information card for entry 7118400

Structure parameters

• Formula: C80 H72 N4 O18
• Calculated formula: C80 H72 N4 O18
• Title of publication: Polymorphs of layered assemblies of hydrogen-bonded hexagonal networks caused by conformational frustration
• Authors of publication: Ichiro Hisaki; Nobuaki Ikenaka; Norimitsu Tohnai; Mikiji Miyata
• Journal of publication: Chem.Commun.
• Year of publication: 2016
• Journal volume: 52
• Pages of publication: 300
• a: 14.5203 ± 0.0001 Å
• b: 16.0332 ± 0.0001 Å
• c: 18.9168 ± 0.0002 Å
• α: 103.209 ± 0.0001°
• β: 94.7721 ± 0.0004°
• γ: 106.869 ± 0.0005°
• Cell volume: 4049.79 ± 0.06 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1103
• Residual factor for significantly intense reflections: 0.1074
• Weighted residual factors for significantly intense reflections: 0.3815
• Weighted residual factors for all reflections included in the refinement: 0.3972
• Goodness-of-fit parameter for all reflections included in the refinement: 1.37
• Diffraction radiation wavelength: 0.8 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No