Information card for entry 4333475

Structure parameters

• Formula: C50 H32 Au2 Cl2 Fe O4 P2 S2
• Calculated formula: C50 H32 Au2 Cl2 Fe O4 P2 S2
• SMILES: [Au](Cl)[P]1(Oc2ccc3c(c2Sc2c(O1)ccc4c2cccc4)cccc3)[c]12[cH]3[Fe]4567892([c]2([cH]5[cH]6[cH]8[cH]42)[P]2([Au]Cl)Oc4c(Sc5c(O2)ccc2c5cccc2)c2ccccc2cc4)[cH]3[cH]7[cH]19
• Title of publication: Thioether-Functionalized Ferrocenyl-bis(phosphonite), Fe{(C5H4)P(−OC10H6(μ-S)C10H6O−)}2: Synthesis, Coordination Behavior, and Application in Suzuki-Miyaura Cross-Coupling Reactions
• Authors of publication: Punji, Benudhar; Mague, Joel T.; Balakrishna, Maravanji S.
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Journal issue: 24
• Pages of publication: 10268 - 10275
• a: 18.585 ± 0.001 Å
• b: 9.6828 ± 0.0006 Å
• c: 24.923 ± 0.002 Å
• α: 90°
• β: 103.52 ± 0.001°
• γ: 90°
• Cell volume: 4360.7 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0432
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0719
• Weighted residual factors for all reflections included in the refinement: 0.0756
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No