Information card for entry 4088616

Structure parameters

• Formula: C18 H14 N4 O
• Calculated formula: C18 H14 N4 O
• SMILES: O=C(c1ncccc1)N/C(=N/c1ccccc1)c1ncccc1
• Title of publication: Catalytically Active N-Acylamidine‒Zirconium Complexes: Synthesis, Structures, and Application in Ethylene Polymerization
• Authors of publication: Holtrichter-Rößmann, Thorsten; Häger, Ina; Daniliuc, Constantin-Gabriel; Fröhlich, Roland; Bergander, Klaus; Troll, Carsten; Rieger, Bernhard; Rojas, René S.; Würthwein, Ernst-Ulrich
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 11
• Pages of publication: 1906
• a: 9.2275 ± 0.0002 Å
• b: 15.4621 ± 0.0004 Å
• c: 10.472 ± 0.0002 Å
• α: 90°
• β: 100.328 ± 0.002°
• γ: 90°
• Cell volume: 1469.9 ± 0.06 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.068
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.0979
• Weighted residual factors for all reflections included in the refinement: 0.1085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No