Information card for entry 4081691

Structure parameters

• Formula: C31 H36.69 Al N2 O
• Calculated formula: C31 H36.692 Al N2 O
• Title of publication: A Highly Chemoselective, Zr-Catalyzed C‒O Bond Functionalization of Benzofuran
• Authors of publication: Yow, Shuhui; Nako, Adi E.; Neveu, Léonard; White, Andrew J. P.; Crimmin, Mark R.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 19
• Pages of publication: 5260
• a: 35.7739 ± 0.0004 Å
• b: 16.53506 ± 0.00017 Å
• c: 18.7014 ± 0.0002 Å
• α: 90°
• β: 97.8415 ± 0.0011°
• γ: 90°
• Cell volume: 10958.9 ± 0.2 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0553
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1165
• Weighted residual factors for all reflections included in the refinement: 0.1247
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No