Information card for entry 2243193

Structure parameters

• Chemical name: (<i>E</i>)-1-(Anthracen-9-yl)-3-[4-(9<i>H</i>-carbazol-9-yl)phenyl]prop-2-en-1-one
• Formula: C35 H23 N O
• Calculated formula: C35 H23 N O
• SMILES: n1(c2ccc(/C=C/C(=O)c3c4ccccc4cc4ccccc34)cc2)c2ccccc2c2ccccc12
• Title of publication: Crystal structure and theoretical studies of two π-conjugated fused-ring chalcones: (<i>E</i>)-1-(anthracen-9-yl)-3-(9-ethyl-9<i>H</i>-carbazol-3-yl)prop-2-en-1-one and (<i>E</i>)-1-(anthracen-9-yl)-3-[4-(9<i>H</i>-carbazol-9-yl)phenyl]prop-2-en-1-one
• 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: 9
• Pages of publication: 1302 - 1308
• a: 18.019 ± 0.003 Å
• b: 29.214 ± 0.004 Å
• c: 9.5503 ± 0.0013 Å
• α: 90°
• β: 97.637 ± 0.002°
• γ: 90°
• Cell volume: 4982.8 ± 1.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2044
• Residual factor for significantly intense reflections: 0.0839
• Weighted residual factors for significantly intense reflections: 0.1264
• Weighted residual factors for all reflections included in the refinement: 0.1694
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes