Information card for entry 7020386

Structure parameters

• Formula: C57 H54 Cl2 F12 Fe N2 P4 Pd S2
• Calculated formula: C57 H54 Cl2 F12 Fe N2 P4 Pd S2
• SMILES: [Pd]12(SC(S1)=c1n(ccn1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)[P](c1ccccc1)(c1ccccc1)[c]13[Fe]456789%10([cH]1[cH]4[cH]5[cH]36)[c]1([cH]%10[cH]9[cH]8[cH]71)[P]2(c1ccccc1)c1ccccc1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].C(Cl)Cl
• Title of publication: Synthesis and catalytic application of palladium imidazol(in)ium-2-dithiocarboxylate complexes.
• Authors of publication: Champion, Martin J. D.; Solanki, Riten; Delaude, Lionel; White, Andrew J. P.; Wilton-Ely, James D E T
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 40
• Pages of publication: 12386 - 12394
• a: 10.6623 ± 0.0003 Å
• b: 20.1267 ± 0.0005 Å
• c: 27.4186 ± 0.0006 Å
• α: 90°
• β: 96.124 ± 0.002°
• γ: 90°
• Cell volume: 5850.4 ± 0.3 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 9
• 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: 0.0608
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0832
• Weighted residual factors for all reflections included in the refinement: 0.0895
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No