Information card for entry 7115350

Structure parameters

• Formula: C18 H12 O
• Calculated formula: C18 H12 O
• SMILES: c1(ccc2ccc3cccc4ccc1c2c34)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: 34.4472 ± 0.0011 Å
• b: 7.3598 ± 0.0002 Å
• c: 9.8621 ± 0.0003 Å
• α: 90°
• β: 98.492 ± 0.002°
• γ: 90°
• Cell volume: 2472.87 ± 0.13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0489
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1111
• Weighted residual factors for all reflections included in the refinement: 0.1268
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No