Information card for entry 4065327

Structure parameters

• Formula: C23 H16 Co4 F6 N O12 P
• Calculated formula: C23 H16 Co4 F6 N O12 P
• SMILES: [Co]12([Co]3([C]1(C[N+]1(CCCCC1)C[C]14[Co]5([Co]1([CH]=45)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])=[CH]23)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O].[P](F)(F)(F)(F)(F)[F-]
• 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: 12.7182 ± 0.0005 Å
• b: 14.5661 ± 0.0006 Å
• c: 18.0495 ± 0.0007 Å
• α: 90°
• β: 106.797 ± 0.002°
• γ: 90°
• Cell volume: 3201.1 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0553
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0799
• Weighted residual factors for all reflections included in the refinement: 0.0883
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No