Information card for entry 7234620

Structure parameters

• Formula: C23 H13 Br F4 O3
• Calculated formula: C23 H13 Br F4 O3
• SMILES: Brc1c(c(c(c(c1F)F)C(=O)O)F)F.c1cccc2c1cc1ccccc1c2C(=O)C
• Title of publication: Two-component molecular cocrystals of 9-acetylanthracene with highly tunable one-/two-photon fluorescence and aggregation induced emission
• Authors of publication: Shuzhen Li; Yanjun Lin; Dongpeng Yan
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2016
• Journal volume: 4
• Pages of publication: 2527 - 2534
• a: 9.765 ± 0.0012 Å
• b: 18.091 ± 0.002 Å
• c: 11.2978 ± 0.0015 Å
• α: 90°
• β: 91.058 ± 0.002°
• γ: 90°
• Cell volume: 1995.5 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.083
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.127
• Weighted residual factors for all reflections included in the refinement: 0.1482
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No