Information card for entry 4065325

Structure parameters

• Formula: C38 H34 B Co2 N O6
• Calculated formula: C38 H34 B Co2 N O6
• SMILES: [Co]12([Co]3(C#[O])(C#[O])(C#[O])[CH]1=[C]23C[N+]1(CCCC1)C)(C#[O])(C#[O])C#[O].[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: The Pauson-Khand Reaction: A Gas-Phase and Solution-Phase Examination Using Electrospray Ionization Mass Spectrometry
• Authors of publication: Henderson, Matthew A.; Luo, Jingwei; Oliver, Allen; McIndoe, J. Scott
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 20
• Pages of publication: 5471
• a: 19.1 ± 0.002 Å
• b: 10.9572 ± 0.0011 Å
• c: 17.5214 ± 0.0018 Å
• α: 90°
• β: 113.705 ± 0.002°
• γ: 90°
• Cell volume: 3357.5 ± 0.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0351
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.0766
• Weighted residual factors for all reflections included in the refinement: 0.0866
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No