Information card for entry 4064513

Structure parameters

• Formula: C70 H100 N5 P2 Sc
• Calculated formula: C65 H88 N5 P2 Sc
• SMILES: [Sc]123([P](C(C)C)(C(C)C)c4cc(C)ccc4N2c2ccc(C)cc2[P]1(C(C)C)C(C)C)(Nc1c(cccc1C(C)C)C(C)C)[N](c1c(cccc1C)C)=C3c1nc(ccc1)/C=N/c1c(cccc1C(C)C)C(C)C
• Title of publication: Atom-Economical Route to Substituted Pyridines via a Scandium Imide
• Authors of publication: Wicker, Benjamin F.; Scott, Jennifer; Fout, Alison R.; Pink, Maren; Mindiola, Daniel J.
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 9
• Pages of publication: 2453
• a: 11.5073 ± 0.0014 Å
• b: 37.533 ± 0.005 Å
• c: 15.104 ± 0.002 Å
• α: 90°
• β: 94.151 ± 0.002°
• γ: 90°
• Cell volume: 6506.4 ± 1.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1466
• Residual factor for significantly intense reflections: 0.0725
• Weighted residual factors for significantly intense reflections: 0.1572
• Weighted residual factors for all reflections included in the refinement: 0.1836
• Goodness-of-fit parameter for all reflections included in the refinement: 0.934
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No