Information card for entry 4087315

Structure parameters

• Formula: C47 H49 B Cr F24 N3 P
• Calculated formula: C47 H49 B Cr F23.9991 N3 P
• SMILES: [Cr]([P](C)(C)C)(#N)(N(C(C)C)C(C)C)N(C(C)C)C(C)C.FC(F)(F)c1cc(cc(c1)C(F)(F)F)[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Title of publication: Weakly Coordinating yet Ion Paired: Anion Effects on an Internal Rearrangement
• Authors of publication: Aldrich, Kelly E.; Billow, Brennan S.; Holmes, Daniel; Bemowski, Ross D.; Odom, Aaron L.
• Journal of publication: Organometallics
• Year of publication: 2017
• Journal volume: 36
• Journal issue: 7
• Pages of publication: 1227
• a: 13.1223 ± 0.001 Å
• b: 18.1046 ± 0.0013 Å
• c: 23.1296 ± 0.0017 Å
• α: 90°
• β: 95.291 ± 0.001°
• γ: 90°
• Cell volume: 5471.6 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• 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: 0.0928
• Residual factor for significantly intense reflections: 0.0668
• Weighted residual factors for significantly intense reflections: 0.1711
• Weighted residual factors for all reflections included in the refinement: 0.1938
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No