Information card for entry 2244090

Structure parameters

• Chemical name: 1-[8-Phenyl-9-(phenylethynyl)-4<i>H</i>-benzo[<i>def</i>]carbazol-4-yl]ethan-1-one
• Formula: C30 H19 N O
• Calculated formula: C30 H19 N O
• SMILES: O=C(n1c2c3c(c(C#Cc4ccccc4)c(c4cccc1c34)c1ccccc1)ccc2)C
• Title of publication: Crystal structure and fluorescence of 1-[8-phenyl-9-(phenylethynyl)-4<i>H</i>-benzo[<i>def</i>]carbazol-4-yl]ethan-1-one
• Authors of publication: Hsiao, Huan-Chang; Chen, Pei-Lin; Chuang, Shih-Ching
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 6
• a: 15.835 ± 0.002 Å
• b: 7.0408 ± 0.0008 Å
• c: 37.245 ± 0.004 Å
• α: 90°
• β: 96.464 ± 0.004°
• γ: 90°
• Cell volume: 4126.1 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0907
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.0976
• Weighted residual factors for all reflections included in the refinement: 0.113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes