Information card for entry 4131430

Structure parameters

• Chemical name: (NacNacNMe2)Sc{NHB(NiPr)2C6H4}2
• Formula: C45 H71 B2 N9 Sc
• Calculated formula: C45 H71 B2 N9 Sc
• SMILES: [Sc]12(NB3N(c4c(N3C(C)C)cccc4)C(C)C)(NB3N(c4c(N3C(C)C)cccc4)C(C)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: 14.2099 ± 0.0003 Å
• b: 18.1022 ± 0.0003 Å
• c: 24.359 ± 0.0005 Å
• α: 83.7821 ± 0.0015°
• β: 77.6045 ± 0.0017°
• γ: 80.4089 ± 0.0015°
• Cell volume: 6017.1 ± 0.2 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0789
• Residual factor for significantly intense reflections: 0.0655
• Weighted residual factors for all reflections: 0.0977
• Weighted residual factors for significantly intense reflections: 0.0784
• Weighted residual factors for all reflections included in the refinement: 0.0756
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0956
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No