Information card for entry 2012481

Structure parameters

• Chemical name: 2-(9-ethyl-9H-carbazol-3-ylmethylene)malononitrile
• Formula: C18 H13 N3
• Calculated formula: C18 H13 N3
• SMILES: n1(c2c(c3cc(ccc13)/C=C(/C#N)C#N)cccc2)CC
• 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: 12.731 ± 0.003 Å
• b: 4.216 ± 0.0008 Å
• c: 26.64 ± 0.005 Å
• α: 90°
• β: 96.87 ± 0.03°
• γ: 90°
• Cell volume: 1419.6 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• 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: 0.125
• Residual factor for significantly intense reflections: 0.062
• Weighted residual factors for significantly intense reflections: 0.131
• Weighted residual factors for all reflections included in the refinement: 0.156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes