Information card for entry 7045027

Structure parameters

• Formula: C44 H55 B K N3 O8
• Calculated formula: C44 H55 B K N3 O8
• SMILES: [B@@]12([C@@](C(=O)O2)([C-](c2cccc[n]12)c1ccccc1)c1ccccc1)c1ccccc1.C1C[O]2CC[O]3CC[N]45CC[O]6CC[O]7CC[N]81CC[O]1CC[O](CC4)[K]2356781.[B@]12([C@](C(=O)O2)([C-](c2cccc[n]12)c1ccccc1)c1ccccc1)c1ccccc1.C1C[O]2CC[O]3CC[N]45CC[O]6CC[O]7CC[N]81CC[O]1CC[O](CC4)[K]2356781
• Title of publication: Divergent reactivity of nucleophilic 1-bora-7a-azaindenide anions.
• Authors of publication: Morgan, Matthew M.; Rautiainen, J. Mikko; Piers, Warren E.; Tuononen, Heikki M.; Gendy, Chris
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2018
• Journal volume: 47
• Journal issue: 3
• Pages of publication: 734 - 741
• a: 10.5571 ± 0.0001 Å
• b: 17.9054 ± 0.0002 Å
• c: 22.7508 ± 0.0003 Å
• α: 90°
• β: 102.304 ± 0.001°
• γ: 90°
• Cell volume: 4201.78 ± 0.08 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.0781
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for significantly intense reflections: 0.1496
• Weighted residual factors for all reflections included in the refinement: 0.1664
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No