Information card for entry 4108622

Structure parameters

• Formula: C50 H76 N3 P2 Sc
• Calculated formula: C50 H76 N3 P2 Sc
• SMILES: [Sc]12([P](C(C)C)(C(C)C)c3cc(C)ccc3N2c2ccc(C)cc2[P]1(C(C)C)C(C)C)(Nc1c(C(C)C)cccc1C(C)C)Nc1c(C(C)C)cccc1C(C)C
• Title of publication: Lewis Acid Stabilized Methylidene and Oxoscandium Complexes
• Authors of publication: Jennifer Scott; Hongjun Fan; Benjamin F. Wicker; Alison R. Fout; Mu-Hyun Baik; Daniel J. Mindiola
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 14438 - 14439
• a: 18.848 ± 0.003 Å
• b: 11.3543 ± 0.0018 Å
• c: 22.607 ± 0.003 Å
• α: 90°
• β: 95.725 ± 0.004°
• γ: 90°
• Cell volume: 4813.9 ± 1.3 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1245
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for significantly intense reflections: 0.1293
• Weighted residual factors for all reflections included in the refinement: 0.1576
• 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: No
• Has Fobs: No