Information card for entry 4076451

Structure parameters

• Formula: C57.33333 H47.33333 Cl5.33333 Fe4 O4 P2 Pd
• Calculated formula: C57.3333 H47.3333 Cl5.33333 Fe4 O4 P2 Pd
• SMILES: [c]12([cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]8[cH]7[c]6([cH]12)[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]8[cH]7[cH]6[cH]12)[P](c1occc1)(c1occc1)[Pd](Cl)([P](c1occc1)(c1occc1)[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[c]7([cH]82)[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]8[cH]7[cH]6[cH]12)Cl.C(Cl)(Cl)Cl
• Title of publication: Synthesis, Electrochemistry, Spectroelectrochemistry, and Solid-State Structures of Palladium Biferrocenylphosphines and Their Use in C,C Cross-Coupling Reactions
• Authors of publication: Lohan, Manja; Milde, Bianca; Heider, Silvio; Speck, J. Matthäus; Krauße, Sabrina; Schaarschmidt, Dieter; Rüffer, Tobias; Lang, Heinrich
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 6
• Pages of publication: 2310
• a: 10.7582 ± 0.0004 Å
• b: 15.1506 ± 0.0005 Å
• c: 26.4251 ± 0.0009 Å
• α: 103.956 ± 0.003°
• β: 92.056 ± 0.003°
• γ: 103.99 ± 0.003°
• Cell volume: 4035.6 ± 0.3 ų
• Cell temperature: 105 K
• Ambient diffraction temperature: 105 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1026
• Residual factor for significantly intense reflections: 0.0689
• Weighted residual factors for significantly intense reflections: 0.1981
• Weighted residual factors for all reflections included in the refinement: 0.2079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No