Information card for entry 4086821

Structure parameters

• Formula: C49 H37 B F15 N
• Calculated formula: C49 H37 B F15 N
• SMILES: Fc1c(c(F)c(F)c(F)c1F)B(c1c(F)c(F)c(F)c(F)c1F)(C#[N]c1c(c2c(C(C)C)cccc2C(C)C)cccc1c1c(C(C)C)cccc1C(C)C)c1c(F)c(F)c(F)c(F)c1F
• Title of publication: Controlled cis Labilization of CO from Manganese(I) Mixed Carbonyl/Isocyanide Complexes: An Entry Point to Coordinatively Unsaturated Metallo-Lewis Acids
• Authors of publication: Agnew, Douglas W.; Moore, Curtis E.; Rheingold, Arnold L.; Figueroa, Joshua S.
• Journal of publication: Organometallics
• Year of publication: 2017
• Journal volume: 36
• Journal issue: 2
• Pages of publication: 363
• a: 12.8109 ± 0.0016 Å
• b: 22.635 ± 0.003 Å
• c: 15.62 ± 0.002 Å
• α: 90°
• β: 106.705 ± 0.007°
• γ: 90°
• Cell volume: 4338.3 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• 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: 0.0558
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.0999
• Weighted residual factors for all reflections included in the refinement: 0.1084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No