Information card for entry 2242418

Structure parameters

• Chemical name: (<i>E</i>)-1,3-Bis(anthracen-9-yl)prop-2-en-1-one
• Formula: C31 H20 O
• Calculated formula: C31 H20 O
• SMILES: O=C(c1c2ccccc2cc2ccccc12)/C=C/c1c2ccccc2cc2ccccc12
• Title of publication: (<i>E</i>)-1,3-Bis(anthracen-9-yl)prop-2-en-1-one: crystal structure and DFT study
• Authors of publication: Zainuri, Dian Alwani; Razak, Ibrahim Abdul; Arshad, Suhana
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 4
• Pages of publication: 492 - 496
• a: 9.831 ± 0.0017 Å
• b: 10.7521 ± 0.0018 Å
• c: 11.3029 ± 0.0019 Å
• α: 67.146 ± 0.002°
• β: 73.586 ± 0.002°
• γ: 78.768 ± 0.002°
• Cell volume: 1051.2 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1335
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.1421
• Weighted residual factors for all reflections included in the refinement: 0.187
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes