Information card for entry 4131431

Structure parameters

• Chemical name: [{u-MeC(N(Dipp)CHC(CH2-)(NCH2CH2NMe2}Sc{NHB(NiPr)2C6H4}]2
• Formula: C66 H104 B2 N12 Sc2
• Calculated formula: C66 H104 B2 N12 Sc2
• SMILES: B1(N(C(C)C)c2c(N1C(C)C)cccc2)N[Sc]123[N](=C(C=C(N1CC[N]2(C)C)C[Sc]12(NB4N(c5c(cccc5)N4C(C)C)C(C)C)[N](=C(C=C(N1CC[N]2(C)C)C3)C)c1c(cccc1C(C)C)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: 13.336 ± 0.0004 Å
• b: 12.8387 ± 0.0005 Å
• c: 19.8156 ± 0.0005 Å
• α: 90°
• β: 101.401 ± 0.003°
• γ: 90°
• Cell volume: 3325.82 ± 0.19 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0576
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for all reflections: 0.0682
• Weighted residual factors for significantly intense reflections: 0.0587
• Weighted residual factors for all reflections included in the refinement: 0.0572
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1239
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No