Information card for entry 7224996

Structure parameters

• Common name: pyrene-1,3-diylbis(phenylmethanone)
• Chemical name: 1,3 Dibenzoylpyrene
• Formula: C30 H18 O2
• Calculated formula: C30 H18 O2
• SMILES: c1c(c2ccc3cccc4ccc(c1C(=O)c1ccccc1)c2c34)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: 10.0326 ± 0.0003 Å
• b: 10.6238 ± 0.0003 Å
• c: 11.6287 ± 0.0004 Å
• α: 94.489 ± 0.001°
• β: 99.49 ± 0.002°
• γ: 117.263 ± 0.001°
• Cell volume: 1069.83 ± 0.06 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0503
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.1147
• Weighted residual factors for all reflections included in the refinement: 0.1292
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No