Information card for entry 4064511

Structure parameters

• Formula: C61 H91 N4 P2 Sc
• Calculated formula: C61 H91 N4 P2 Sc
• SMILES: [Sc]123([P](c4c(N2c2c([P]1(C(C)C)C(C)C)cc(C)cc2)ccc(C)c4)(C(C)C)C(C)C)([n]1c3cccc1/C=N/c1c(cccc1C(C)C)C(C)C)Nc1c(cccc1C(C)C)C(C)C.CCCCC
• 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: 12.5519 ± 0.0013 Å
• b: 13.9454 ± 0.0014 Å
• c: 18.719 ± 0.002 Å
• α: 74.525 ± 0.002°
• β: 74.729 ± 0.002°
• γ: 68.528 ± 0.002°
• Cell volume: 2888 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.107
• Residual factor for significantly intense reflections: 0.0612
• Weighted residual factors for significantly intense reflections: 0.147
• Weighted residual factors for all reflections included in the refinement: 0.1696
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No