Information card for entry 1515104

Structure parameters

• Formula: C68 H52 F6 N8 O6 Pd S2
• Calculated formula: C68 H52 F6 N8 O6 Pd S2
• SMILES: [Pd]123=C4N5C(=C(c6ccccc6)N4CCN4C=1N(C(=C4c1ccccc1)c1ccccc1)CN1C=2N(C(=C1c1ccccc1)c1ccccc1)CCN1C=3N(C(=C1c1ccccc1)c1ccccc1)C5)c1ccccc1.S(=O)(=O)(C(F)(F)F)[O-].S(=O)(=O)(C(F)(F)F)[O-]
• 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: 28.29 ± 0.003 Å
• b: 8.8229 ± 0.0009 Å
• c: 29.69 ± 0.003 Å
• α: 90°
• β: 97.815 ± 0.001°
• γ: 90°
• Cell volume: 7341.8 ± 1.3 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: 0.1163
• Residual factor for significantly intense reflections: 0.0697
• Weighted residual factors for significantly intense reflections: 0.1614
• Weighted residual factors for all reflections included in the refinement: 0.1783
• Goodness-of-fit parameter for all reflections included in the refinement: 0.973
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No