Information card for entry 4065326

Structure parameters

• Formula: C17 H18 Co2 F6 N O6 P
• Calculated formula: C17 H18 Co2 F6 N O6 P
• SMILES: [Co]12([Co]3([C]1(C[N+]1(CCCCC1)CC=C)=[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: 17.5879 ± 0.0005 Å
• b: 13.782 ± 0.0004 Å
• c: 20.6662 ± 0.0006 Å
• α: 90°
• β: 112.857 ± 0.001°
• γ: 90°
• Cell volume: 4616.1 ± 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: 0.0505
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.1027
• Weighted residual factors for all reflections included in the refinement: 0.1141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No