Information card for entry 7121239

Structure parameters

• Formula: C45 H27 F6 N
• Calculated formula: C45 H27 F6 N
• SMILES: Fc1ccc(C(=C(c2ccc(F)cc2)c2ccc(F)cc2)c2nc(ccc2)C(=C(c2ccc(F)cc2)c2ccc(F)cc2)c2ccc(F)cc2)cc1
• Title of publication: Isolation and structural characterization of a titanacyclopropane as key intermediate in the double aryl Grignard addition to 2-(arylethynyl)pyridine derivatives.
• Authors of publication: Foschi, Francesco; Roth, Torsten; Enders, Markus; Wadepohl, Hubert; Clot, Eric; Gade, Lutz H.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 18
• Pages of publication: 2228 - 2231
• a: 16.1155 ± 0.0004 Å
• b: 10.2929 ± 0.0003 Å
• c: 20.6155 ± 0.0005 Å
• α: 90°
• β: 90.803 ± 0.002°
• γ: 90°
• Cell volume: 3419.26 ± 0.15 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 1 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: 0.0967
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.1125
• Weighted residual factors for all reflections included in the refinement: 0.1288
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No