Information card for entry 7704854

Structure parameters

• Formula: C28 H49 Cl0 Co2 F12 N3 P2 S2
• Calculated formula: C28 H49 Co2 F12 N3 P2 S2
• SMILES: [Co]12345([S]([Co]6789([S]1CC)([NH3])[c]1([c]6([c]7([c]8([c]91C)C)C)C)C)CC)([N]#CC)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].CC#N
• Title of publication: Facile C-N coupling of coordinated ammonia and labile carbonyl or acetonitrile promoted by a thiolate-bridged dicobalt reaction scaffold.
• Authors of publication: Li, Jianzhe; Yang, Dawei; Tong, Peng; Wang, Baomin; Qu, Jingping
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 32
• Pages of publication: 11260 - 11267
• a: 17.179 ± 0.0008 Å
• b: 14.6705 ± 0.0007 Å
• c: 30.3404 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7646.5 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0661
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.1508
• Weighted residual factors for all reflections included in the refinement: 0.1588
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No