Information card for entry 4003591

Structure parameters

• Formula: C42 H28 F8 N2 O4
• Calculated formula: C42 H28 F8 N2 O4
• Title of publication: Side Chain Regioisomers that Dictate Optical Properties and Mechanofluorochromism through Crystal Packing
• Authors of publication: Sharber, Seth A.; Thomas, Samuel W.
• Journal of publication: Chemistry of Materials
• Year of publication: 2020
• a: 13.198 ± 0.0013 Å
• b: 9.1099 ± 0.0009 Å
• c: 15.1637 ± 0.0014 Å
• α: 90°
• β: 107.904 ± 0.002°
• γ: 90°
• Cell volume: 1734.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0891
• Residual factor for significantly intense reflections: 0.0708
• Weighted residual factors for significantly intense reflections: 0.1949
• Weighted residual factors for all reflections included in the refinement: 0.218
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No