Information card for entry 7115352

Structure parameters

• Formula: C20 H14 O2
• Calculated formula: C20 H14 O2
• SMILES: c12c3c(ccc4c3c(cc2)ccc4C(=O)C)ccc1C(=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: 9.243 ± 0.005 Å
• b: 7.463 ± 0.005 Å
• c: 10.095 ± 0.005 Å
• α: 90 ± 0.005°
• β: 98.88 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 688 ± 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: 0.0562
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.1148
• Weighted residual factors for all reflections included in the refinement: 0.1229
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No