Information card for entry 7112893

Structure parameters

• Formula: C26 H20 N4
• Calculated formula: C26 H20 N4
• SMILES: N#CC1([C@H](C(=C([C@@H](c2ccccc2)C1(C#N)C#N)CC=C)C)c1ccccc1)C#N.N#CC1([C@@H](C(=C([C@H](c2ccccc2)C1(C#N)C#N)CC=C)C)c1ccccc1)C#N
• Title of publication: Reactivity of alkynylzirconates towards allyl bromides: selective formation of β-allyl-zirconacyclopentadienes.
• Authors of publication: Yan, Xiaoyu; Zhou, Yiqing; Xi, Chanjuan
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 41
• Pages of publication: 7801 - 7803
• a: 11.132 ± 0.002 Å
• b: 9.6628 ± 0.0019 Å
• c: 20.142 ± 0.004 Å
• α: 90°
• β: 92.96 ± 0.03°
• γ: 90°
• Cell volume: 2163.7 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• 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: 0.1343
• Residual factor for significantly intense reflections: 0.1249
• Weighted residual factors for significantly intense reflections: 0.3168
• Weighted residual factors for all reflections included in the refinement: 0.3267
• Goodness-of-fit parameter for all reflections included in the refinement: 1.171
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No