Information card for entry 4128932

Structure parameters

• Formula: C21 H33 Co
• Calculated formula: C21 H33 Co
• SMILES: [Co]1234567([c]8([c]3([c]6([c]1([c]58C)C)C)C)C)[c]1([c]2([c]4([c]7([c]1(C)C)C)C)C)C
• Title of publication: Cp* Noninnocence Leads to a Remarkably Weak C-H Bond via Metallocene Protonation.
• Authors of publication: Chalkley, Matthew J.; Oyala, Paul H.; Peters, Jonas C.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 11
• Pages of publication: 4721 - 4729
• a: 12.8973 ± 0.0005 Å
• b: 9.6767 ± 0.0004 Å
• c: 15.1146 ± 0.0006 Å
• α: 90°
• β: 92.956 ± 0.002°
• γ: 90°
• Cell volume: 1883.84 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• 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: 0.0471
• Weighted residual factors for significantly intense reflections: 0.0945
• Weighted residual factors for all reflections included in the refinement: 0.1037
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No