Information card for entry 4081076

Structure parameters

• Formula: C48 H39 Cl6 N7 P2
• Calculated formula: C48 H39 Cl6 N7 P2
• Title of publication: Organolutetium-Mediated Dearomatization and Functionalization of Pyrimidine Rings
• Authors of publication: Johnson, Kevin R. D.; Hayes, Paul G.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 15
• Pages of publication: 4046
• a: 13.4383 ± 0.0016 Å
• b: 14.7457 ± 0.0018 Å
• c: 23.194 ± 0.003 Å
• α: 90°
• β: 90.801 ± 0.003°
• γ: 90°
• Cell volume: 4595.6 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.166
• Residual factor for significantly intense reflections: 0.063
• Weighted residual factors for significantly intense reflections: 0.1189
• Weighted residual factors for all reflections included in the refinement: 0.1556
• Goodness-of-fit parameter for all reflections included in the refinement: 0.96
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No