Information card for entry 7243346

Structure parameters

• Formula: C15 H8.07 Cl1.93 O2
• Calculated formula: C15 H8.07 Cl1.93 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: 18.665 ± 0.002 Å
• b: 3.8338 ± 0.0004 Å
• c: 33.213 ± 0.004 Å
• α: 90°
• β: 95.3374 ± 0.0017°
• γ: 90°
• Cell volume: 2366.3 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0546
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1126
• Weighted residual factors for all reflections included in the refinement: 0.1199
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No