Information card for entry 2243192

Structure parameters

• Chemical name: (<i>E</i>)-1-(Anthracen-9-yl)-3-(9-ethyl-9<i>H</i>-carbazol-3-yl)prop-2-en-1-one
• Formula: C31 H23 N O
• Calculated formula: C31 H23 N O
• SMILES: n1(c2c(c3cc(/C=C/C(=O)c4c5ccccc5cc5ccccc45)ccc13)cccc2)CC
• 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: 9.3038 ± 0.0011 Å
• b: 15.0166 ± 0.0018 Å
• c: 16.117 ± 0.0019 Å
• α: 90°
• β: 99.286 ± 0.002°
• γ: 90°
• Cell volume: 2222.2 ± 0.5 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: 0.0994
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.1189
• Weighted residual factors for all reflections included in the refinement: 0.1419
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes