Information card for entry 4131434

Structure parameters

• Chemical name: (NacNacNMe2)Sc{N(B(NDippCH)2)C(Me)C(Ph)}
• Formula: C56 H78 B N6 Sc
• Calculated formula: C56 H78 B N6 Sc
• SMILES: [Sc]123(N(B4N(C=CN4c4c(cccc4C(C)C)C(C)C)c4c(cccc4C(C)C)C(C)C)C(=C3c3ccccc3)C)[N](=C(C=C(N1CC[N]2(C)C)C)C)c1c(cccc1C(C)C)C(C)C
• Title of publication: New Scandium Borylimido Chemistry: Synthesis, Bonding, and Reactivity.
• Authors of publication: Clough, Benjamin A.; Mellino, Simona; Clot, Eric; Mountford, Philip
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 32
• Pages of publication: 11165 - 11183
• a: 11.5957 ± 0.0001 Å
• b: 38.8679 ± 0.0003 Å
• c: 12.4206 ± 0.0001 Å
• α: 90°
• β: 109.223 ± 0.0009°
• γ: 90°
• Cell volume: 5285.85 ± 0.08 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.035
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for all reflections: 0.0157
• Weighted residual factors for significantly intense reflections: 0.0157
• Weighted residual factors for all reflections included in the refinement: 0.0156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0262
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No