Information card for entry 7115354

Structure parameters

• Formula: C22 H16 O3
• Calculated formula: C22 H16 O3
• SMILES: CC(=O)c1cc(c2c3c1ccc1c3c(cc2)c(cc1)C(=O)C)C(=O)C
• Title of publication: Progressive acylation of pyrene engineers solid state packing and colour via C-H...H-C, C-H...O and pi-pi interactions
• Authors of publication: Shinaj K. Rajagopal; Abbey M. Philip; Kalaivanan Nagarajan; Mahesh Hariharan
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 8644
• a: 11.0402 ± 0.0006 Å
• b: 20.0564 ± 0.0009 Å
• c: 7.2682 ± 0.0004 Å
• α: 90°
• β: 96.682 ± 0.003°
• γ: 90°
• Cell volume: 1598.44 ± 0.14 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1276
• Residual factor for significantly intense reflections: 0.0612
• Weighted residual factors for significantly intense reflections: 0.1756
• Weighted residual factors for all reflections included in the refinement: 0.2316
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No