Information card for entry 7159795

Structure parameters

• Common name: cobaltocenium thiourea hexafluorophosphate
• Chemical name: N-Cobaltocenium-N'-phenylthiourea hexafluorophosphate
• Formula: C17 H16 Co F6 N2 P S
• Calculated formula: C17 H16 Co F6 N2 P S
• Title of publication: Metallocenium incorporated charge-enhanced thiourea catalysts
• Authors of publication: Blechschmidt, Daniel R.; Mergendahl, Cal; Kass, Steven R.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2024
• Journal volume: 22
• Journal issue: 9
• Pages of publication: 1788 - 1793
• a: 9.948 ± 0.0004 Å
• b: 13.3446 ± 0.0005 Å
• c: 27.6271 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3667.6 ± 0.2 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0553
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1004
• Weighted residual factors for all reflections included in the refinement: 0.1063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No