Information card for entry 7243345

Structure parameters

• Formula: C15 H8 F2 O2
• Calculated formula: C15 H8 F2 O2
• Title of publication: Effect of halogen substitution on energies and dynamics of reversible photomechanical crystals based on 9-anthracenecarboxylic acid
• Authors of publication: Gately, Thomas J.; Sontising, Watit; Easley, Connor J.; Islam, Imadul; Al-Kaysi, Rabih O.; Beran, Gregory J. O.; Bardeen, Christopher J.
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 34
• Pages of publication: 5931 - 5943
• a: 3.7462 ± 0.0011 Å
• b: 9.557 ± 0.003 Å
• c: 29.904 ± 0.008 Å
• α: 90°
• β: 90.357 ± 0.005°
• γ: 90°
• Cell volume: 1070.6 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0856
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1117
• Weighted residual factors for all reflections included in the refinement: 0.1273
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No