Information card for entry 4086289

Structure parameters

• Formula: C38 H46 Co F3 N2 O3
• Calculated formula: C38 H46 Co F3 N2 O3
• SMILES: [Co](=C1N(CCN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)(C(F)(F)F)(C#[O])(C#[O])C#[O].c1(ccccc1)C
• Title of publication: Tetracarbonyl(trifluoromethyl)cobalt(I) [Co(CO)4(CF3)] as a Precursor to New Cobalt Trifluoromethyl and Difluorocarbene Complexes
• Authors of publication: Harrison, Daniel J.; Daniels, Alex L.; Korobkov, Ilia; Baker, R. Tom
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 18
• Pages of publication: 4598
• a: 17.7173 ± 0.0009 Å
• b: 9.8573 ± 0.0005 Å
• c: 21.8664 ± 0.0011 Å
• α: 90°
• β: 104.749 ± 0.002°
• γ: 90°
• Cell volume: 3693 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0756
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1047
• Weighted residual factors for all reflections included in the refinement: 0.1166
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No