Information card for entry 2012482

Structure parameters

• Chemical name: 2-cyano-3-(9-ethyl-9H-carbazol-3-yl)thioacrylamide
• Formula: C18 H15 N3 S
• Calculated formula: C18 H15 N3 S
• SMILES: S=C(N)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: 8.437 ± 0.0017 Å
• b: 8.75 ± 0.0017 Å
• c: 12.3 ± 0.003 Å
• α: 79.82 ± 0.03°
• β: 76.82 ± 0.03°
• γ: 63.76 ± 0.03°
• Cell volume: 790 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.051
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.106
• Weighted residual factors for all reflections included in the refinement: 0.114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes