Information card for entry 4076452

Structure parameters

• Formula: C44 H60 Fe2 P2 Se2
• Calculated formula: C44 H60 Fe2 P2 Se2
• SMILES: [c]12([cH]3[Fe]4567892([cH]1[cH]9[cH]38)[cH]1[cH]7[c]6([cH]5[cH]41)[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[c]2([cH]1[cH]6[cH]7[cH]82)P(C1CCCCC1)(C1CCCCC1)=[Se])P(C1CCCCC1)(C1CCCCC1)=[Se]
• 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: 8.1138 ± 0.0004 Å
• b: 9.262 ± 0.0003 Å
• c: 13.9761 ± 0.0006 Å
• α: 91.239 ± 0.003°
• β: 92.001 ± 0.004°
• γ: 108.578 ± 0.004°
• Cell volume: 994.37 ± 0.08 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0337
• Residual factor for significantly intense reflections: 0.0258
• Weighted residual factors for significantly intense reflections: 0.0577
• Weighted residual factors for all reflections included in the refinement: 0.0587
• Goodness-of-fit parameter for all reflections included in the refinement: 0.947
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No