Information card for entry 4087318

Structure parameters

• Formula: C44 H39 B Cr F20 N3 P
• Calculated formula: C44 H39 B Cr F20 N3 P
• SMILES: [Cr]([P](C)(C)c1ccccc1)(#N)(N(C(C)C)C(C)C)N(C(C)C)C(C)C.Fc1c(c(F)c(F)c(F)c1F)[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
• 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: 15.8366 ± 0.0009 Å
• b: 16.5836 ± 0.001 Å
• c: 18.8375 ± 0.0011 Å
• α: 90°
• β: 111.926 ± 0.001°
• γ: 90°
• Cell volume: 4589.4 ± 0.5 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: 0.0716
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.0952
• Weighted residual factors for all reflections included in the refinement: 0.1103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No