Information card for entry 7712627

Structure parameters

• Formula: C31 H34 B2 Co F8 N4 P
• Calculated formula: C31 H34 B2 Co F8 N4 P
• SMILES: [c]12([c]3([c]4([c]5([c]1(C)[Co]12345([n]2n(C[P]1(c1ccccc1)c1ccccc1)c1c(cccc1)n2)[N]#CC)C)C)C)C.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
• Title of publication: Cobalt-catalysed nucleophilic fluorination in organic carbonates
• Authors of publication: García-Abellán, Susana; Barrena-Espés, Daniel; Munarriz, Julen; Passarelli, Vincenzo; Iglesias, Manuel
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 10.305 ± 0.009 Å
• b: 11.359 ± 0.008 Å
• c: 14.28 ± 0.013 Å
• α: 92.49 ± 0.02°
• β: 100.62 ± 0.03°
• γ: 99.13 ± 0.02°
• Cell volume: 1618 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0695
• Residual factor for significantly intense reflections: 0.0602
• Weighted residual factors for significantly intense reflections: 0.1549
• Weighted residual factors for all reflections included in the refinement: 0.1618
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No