Information card for entry 4003924

Structure parameters

• Formula: C32 H38 N2 O5
• Calculated formula: C32 H38 N2 O5
• Title of publication: Structure‒Thermomechanical Property Correlation in Polymorphic Molecular Crystals Probed by the Nanoindentation Technique
• Authors of publication: Su, Yuan; Bhunia, Surojit; Xu, Shuyuan; Chen, An; Reddy, C. Malla; Cai, Ting
• Journal of publication: Chemistry of Materials
• Year of publication: 2021
• a: 12.6772 ± 0.0004 Å
• b: 14.7185 ± 0.0005 Å
• c: 15.4396 ± 0.0004 Å
• α: 90°
• β: 105.02 ± 0.001°
• γ: 90°
• Cell volume: 2782.44 ± 0.15 ų
• Cell temperature: 182 K
• Ambient diffraction temperature: 182 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0776
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.1472
• Weighted residual factors for all reflections included in the refinement: 0.1724
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No