Information card for entry 7104969

Structure parameters

• Formula: C53 H51 B F24 N2 Pd
• Calculated formula: C53 H51 B F24 N2 Pd
• SMILES: C[N]1(C)CC[N](C)(C)[Pd]1[C@@H]1[C@H]([C@H]2[C@@H](C)[C@@H]3CC[C@H]2C3)[C@H]2CC[C@@H]1C2.c1(cc(C(F)(F)F)cc(C(F)(F)F)c1)[B-](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.C[N]1(C)CC[N](C)(C)[Pd]1[C@H]1[C@@H]([C@@H]2[C@H](C)[C@H]3CC[C@@H]2C3)[C@@H]2CC[C@H]1C2.c1(cc(C(F)(F)F)cc(C(F)(F)F)c1)[B-](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• Title of publication: Gamma-agostic interactions stabilize the propagating species in the vinyl addition polymerization of norbornene.
• Authors of publication: Walter, Marc D; White, Peter S; Brookhart, Maurice
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2009
• Journal issue: 42
• Pages of publication: 6361 - 6363
• a: 12.9847 ± 0.0003 Å
• b: 31.1704 ± 0.0006 Å
• c: 17.376 ± 0.0005 Å
• α: 90°
• β: 109.981 ± 0.001°
• γ: 90°
• Cell volume: 6609.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0679
• Residual factor for significantly intense reflections: 0.0634
• Weighted residual factors for significantly intense reflections: 0.1639
• Weighted residual factors for all reflections included in the refinement: 0.167
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No