Information card for entry 2012483

Structure parameters

• Chemical name: 3-(9-ethyl-9H-carbazol-3-yl)-2-(4-phenyl-1,3-thiazol-2-yl)acrylonitrile
• Formula: C26 H19 N3 S
• Calculated formula: C26 H19 N3 S
• SMILES: s1c(nc(c1)c1ccccc1)/C(=C/c1ccc2n(c3c(c2c1)cccc3)CC)C#N
• Title of publication: Three polar derivatives of <i>N</i>-ethylcarbazole: materials for optical applications
• Authors of publication: Nesterov, Vladimir N.; Montoya, Nicole G.; Antipin, Mikhail Yu.; Sanghadasa, Mohan; Clark, Ronald D.; Timofeeva, Tatiana V.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 2
• Pages of publication: o72 - o75
• a: 19.384 ± 0.005 Å
• b: 16.456 ± 0.004 Å
• c: 6.5323 ± 0.0017 Å
• α: 90°
• β: 95.637 ± 0.019°
• γ: 90°
• Cell volume: 2073.6 ± 0.9 ų
• Cell temperature: 155 ± 2 K
• Ambient diffraction temperature: 155 ± 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: 0.082
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.107
• Weighted residual factors for all reflections included in the refinement: 0.112
• Goodness-of-fit parameter for all reflections included in the refinement: 0.917
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes