Information card for entry 4084333

Structure parameters

• Formula: C36 H39 Co F6 N P3
• Calculated formula: C36 H39 Co F6 N P3
• SMILES: [Co]1234([P](c5ccccc5)(c5ccccc5)CC[P]1(c1ccccc1)c1ccccc1)([N]#CC)[C]1(=[C]4([C]3(=[C]21C)C)C)C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Peripheral Methyl Activation in η4-1,2,3,4-Tetramethylcyclobutadienylcobalt Complexes: Template Synthesis and Subsequent Reactivity of Triphosphamacrocycles
• Authors of publication: Edwards, Peter G.; Kariuki, Benson M.; Newman, Paul D.; Zhang, Wenjian
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 19
• Pages of publication: 5440
• a: 11.3864 ± 0.0003 Å
• b: 16.8174 ± 0.0004 Å
• c: 18.687 ± 0.0004 Å
• α: 90°
• β: 104.273 ± 0.001°
• γ: 90°
• Cell volume: 3467.91 ± 0.14 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0868
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.1185
• Weighted residual factors for all reflections included in the refinement: 0.1315
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No