Information card for entry 7115351

Structure parameters

• Formula: C20 H14 O2
• Calculated formula: C20 H14 O2
• SMILES: CC(=O)c1cc(C(=O)C)c2c3c1ccc1c3c(cc2)ccc1
• 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: 7.3519 ± 0.0003 Å
• b: 16.6654 ± 0.0009 Å
• c: 11.3344 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1388.72 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0601
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1126
• Weighted residual factors for all reflections included in the refinement: 0.1277
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No