Information card for entry 4081077

Structure parameters

• Formula: C112 H124 Lu2 N14 O P4 Si4
• Calculated formula: C112 H124 Lu2 N14 O P4 Si4
• SMILES: [Lu]12345[N]6(C=C[C@H](N=C6[N]2=P(c2ccccc2)(c2c6c(c7c(c(cc(c7)C)P(=[N]3C3=N[C@H](C=CN13)C[Si](C)(C)C)(c1ccccc1)c1ccccc1)n56)cc(c2)C)c1ccccc1)C[Si](C)(C)C)[Lu]1235([N]64C=C[C@H](N=C6[N]1=P(c1c4c(cc(c1)C)c1c(c(P(c6ccccc6)(=[N]2C2=N[C@H](C=CN52)C[Si](C)(C)C)c2ccccc2)cc(c1)C)n34)(c1ccccc1)c1ccccc1)C[Si](C)(C)C)[O]1CCCC1
• 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: 16.935 ± 0.002 Å
• b: 18.699 ± 0.002 Å
• c: 20.754 ± 0.003 Å
• α: 95.886 ± 0.002°
• β: 103.004 ± 0.002°
• γ: 95.355 ± 0.002°
• Cell volume: 6323.7 ± 1.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1097
• Residual factor for significantly intense reflections: 0.067
• Weighted residual factors for significantly intense reflections: 0.1812
• Weighted residual factors for all reflections included in the refinement: 0.1988
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No