Information card for entry 7225000

Structure parameters

• Common name: Tetrabenzoylpyrene
• Chemical name: pyrene-1,3,6,8-tetrayltetrakis(phenylmethanone)
• Formula: C44 H26 O4
• Calculated formula: C44 H26 O4
• SMILES: c1c(c2c3c(c1C(=O)c1ccccc1)ccc1c3c(c(cc1C(=O)c1ccccc1)C(=O)c1ccccc1)cc2)C(=O)c1ccccc1
• Title of publication: Crystallization induced green-yellow-orange emitters based on benzoylpyrenes
• Authors of publication: Rajagopal, Shinaj K.; Reddy, V. Sivaranjana; Hariharan, Mahesh
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 27
• Pages of publication: 5089
• a: 5.6503 ± 0.0016 Å
• b: 20.897 ± 0.005 Å
• c: 12.787 ± 0.003 Å
• α: 90°
• β: 101.506 ± 0.012°
• γ: 90°
• Cell volume: 1479.5 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• 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: 0.0623
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.1084
• Weighted residual factors for all reflections included in the refinement: 0.1253
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No