Information card for entry 1515101

Structure parameters

• Formula: C69 H54 Cl2 Co F6 N8 O6 S2
• Calculated formula: C69 H54 Cl2 Co F6 N8 O6 S2
• SMILES: S(=O)(=O)(C(F)(F)F)[O-].[Co]123=C4N5C(=C(c6ccccc6)N4CCN4C=2N(C(=C4c2ccccc2)c2ccccc2)CN2C=1N(C(=C2c1ccccc1)c1ccccc1)CCN1C=3N(C(=C1c1ccccc1)c1ccccc1)C5)c1ccccc1.S(=O)(=O)([O-])C(F)(F)F.ClCCl
• Title of publication: Exploiting a dimeric silver transmetallating reagent to synthesize macrocyclic tetracarbene complexes
• Authors of publication: Lu, Zheng; Cramer, S. Alan; Jenkins, David M.
• Journal of publication: Chemical Science
• Year of publication: 2012
• Journal volume: 3
• Journal issue: 10
• Pages of publication: 3081
• a: 16.995 ± 0.004 Å
• b: 13.564 ± 0.003 Å
• c: 27.388 ± 0.006 Å
• α: 90°
• β: 93.097 ± 0.003°
• γ: 90°
• Cell volume: 6304 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1278
• Residual factor for significantly intense reflections: 0.0915
• Weighted residual factors for significantly intense reflections: 0.239
• Weighted residual factors for all reflections included in the refinement: 0.277
• 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: Yes
• Has Fobs: No