Information card for entry 7017617

Structure parameters

• Formula: C18 H17 N3
• Calculated formula: C18 H17 N3
• SMILES: N(\C(=C(/C(=N\c1ccccc1)C)C#N)C)c1ccccc1
• Title of publication: Synthesis of [(π-cyano-P-nacnac)Cp] and [(π-cyano-nacnac)Cp]-zirconium complexes, and their remote activation for ethylene polymerization.
• Authors of publication: Rojas, Rene S.; Cabrera, Alan R.; Peoples, Brian C.; Spannhoff, Kirsten; Valderrama, Mauricio; Fröhlich, Roland; Kehr, Gerald; Erker, Gerhard
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 4
• Pages of publication: 1243 - 1251
• a: 11.3372 ± 0.0002 Å
• b: 11.4394 ± 0.0002 Å
• c: 13.2279 ± 0.0003 Å
• α: 90.974 ± 0.001°
• β: 109.646 ± 0.001°
• γ: 110.002 ± 0.001°
• Cell volume: 1501.23 ± 0.05 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0799
• Residual factor for significantly intense reflections: 0.0634
• Weighted residual factors for significantly intense reflections: 0.1341
• Weighted residual factors for all reflections included in the refinement: 0.1492
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No