Information card for entry 8106069

Structure parameters

• Formula: C24 H15 N O
• Calculated formula: C24 H15 N O
• SMILES: c1cc(ccn1)C(=O)/C=C/c1ccc2ccc3cccc4ccc1c2c34
• Title of publication: Crystal structure of (E)-3-(pyren-1-yl)-1-(pyridin-4-yl)prop-2-en-1-one, C24H15NO
• Authors of publication: Huang, Qiu-Ying; Wang, Hong-Ying; Ren, Su-Juan; Meng, Xiang-Ru
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2018
• Journal volume: 233
• Journal issue: 1
• Pages of publication: 123 - 124
• a: 10.3161 ± 0.0003 Å
• b: 5.5333 ± 0.0001 Å
• c: 29.2019 ± 0.0007 Å
• α: 90°
• β: 97.341 ± 0.001°
• γ: 90°
• Cell volume: 1653.24 ± 0.07 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• 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: 0.0468
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.1279
• Weighted residual factors for all reflections included in the refinement: 0.1344
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No