Information card for entry 1502454

Structure parameters

• Formula: C60 H60 Cl4 N8 Pd2 S12
• Calculated formula: C59 H58 Cl2 N8 Pd2 S12
• SMILES: [Pd]123n4c5C=[N]3c3c([N]6[Pd]78n9c(C=[N]8c8c([N]2=Cc2n1c(cc2)C(c4cc5)(C)C)cc1SC(=C2SC(=C(S2)SCCC)SCCC)Sc1c8)ccc9C(c1n7c(cc1)C=6)(C)C)cc1SC(Sc1c3)=C1SC(=C(S1)SCCC)SCCC.ClCCl
• Title of publication: Palladium induced macrocyclic preorganization for stabilization of a tetrathiafulvalene mixed-valence dimer.
• Authors of publication: Bejger, Christopher; Davis, Christina M.; Park, Jung Su; M Lynch, Vincent; Love, Jason B.; Sessler, Jonathan L.
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 18
• Pages of publication: 4902 - 4905
• a: 18.0698 ± 0.0006 Å
• b: 18.8957 ± 0.0007 Å
• c: 19.9815 ± 0.0007 Å
• α: 90 ± 0.005°
• β: 96.632 ± 0.002°
• γ: 90 ± 0.005°
• Cell volume: 6776.9 ± 0.4 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• 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: 0.0585
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.1078
• Weighted residual factors for all reflections included in the refinement: 0.1162
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No