Information card for entry 7239625

Structure parameters

• Chemical name: 2,7-bis(4-fluorophenyl)benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetraone
• Formula: C26 H12 F2 N2 O4
• Calculated formula: C26 H12 F2 N2 O4
• Title of publication: Unraveling the unusual effect of fluorination on crystal packing in an organic semiconductor.
• Authors of publication: Komissarova, Ekaterina A.; Dominskiy, Dmitry I.; Zhulanov, Vladimir E.; Abashev, George G.; Siddiqui, Afzal; Singh, Surya P.; Sosorev, Andrey Yu; Paraschuk, Dmitry Yu
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2020
• Journal volume: 22
• Journal issue: 3
• Pages of publication: 1665 - 1673
• a: 16.538 ± 0.005 Å
• b: 8.3933 ± 0.0015 Å
• c: 7.205 ± 0.0018 Å
• α: 90°
• β: 101.82 ± 0.03°
• γ: 90°
• Cell volume: 978.9 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0897
• Residual factor for significantly intense reflections: 0.0606
• Weighted residual factors for significantly intense reflections: 0.1658
• Weighted residual factors for all reflections included in the refinement: 0.1963
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No