Information card for entry 4333474

Structure parameters

• Formula: C53 H35 Cu2 Fe I2 N1.5 O6 P2 S2
• Calculated formula: C53 H35 Cu2 Fe I2 N1.5 O6 P2 S2
• 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: 11.356 ± 0.001 Å
• b: 12.034 ± 0.001 Å
• c: 19.243 ± 0.002 Å
• α: 86.241 ± 0.001°
• β: 77.666 ± 0.001°
• γ: 74.859 ± 0.001°
• Cell volume: 2479.7 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.063
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.0956
• Weighted residual factors for all reflections included in the refinement: 0.1024
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No