Information card for entry 7128736

Structure parameters

• Formula: C42 H44 B N8 Sc
• Calculated formula: C42 H44 B N8 Sc
• SMILES: [Sc]1234([n]5ccccc5C(c5[n]1cccc5)(c1[n]2c(ccc1)[B](n1[n]4ccc1)(n1[n]3ccc1)c1ccc(cc1)C)C)=Nc1c(cccc1C(C)C)C(C)C
• Title of publication: A monoanionic pentadentate ligand platform for scandium-pnictogen multiple bonds.
• Authors of publication: Patrick, Evan A.; Yang, Yan; Piers, Warren E.; Maron, Laurent; Gelfand, Benjamin S.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 69
• Pages of publication: 8640 - 8643
• a: 17.942 ± 0.0013 Å
• b: 20.4968 ± 0.0017 Å
• c: 26.1685 ± 0.0019 Å
• α: 90°
• β: 93.504 ± 0.005°
• γ: 90°
• Cell volume: 9605.6 ± 1.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273.15 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0884
• Residual factor for significantly intense reflections: 0.0639
• Weighted residual factors for significantly intense reflections: 0.1815
• Weighted residual factors for all reflections included in the refinement: 0.1954
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No