Information card for entry 1515096

Structure parameters

• Formula: C69 H54 Ag F9 N8 O9 S3
• Calculated formula: C69 H54 Ag F9 N8 O9 S3
• SMILES: [Ag]1=C2N3C(=C(N2C[n+]2cn(CCN4C=1N(Cn1c(c([n+](c1)CC3)c1ccccc1)c1ccccc1)C(=C4c1ccccc1)c1ccccc1)c(c2c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F
• 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: 17.533 ± 0.0012 Å
• b: 20.0767 ± 0.0014 Å
• c: 21.7131 ± 0.0015 Å
• α: 90°
• β: 96.387 ± 0.001°
• γ: 90°
• Cell volume: 7595.7 ± 0.9 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: 0.1069
• Residual factor for significantly intense reflections: 0.0652
• Weighted residual factors for significantly intense reflections: 0.1645
• Weighted residual factors for all reflections included in the refinement: 0.1807
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No