Information card for entry 4076453

Structure parameters

• Formula: C34 H31 Fe2 P Se
• Calculated formula: C34 H31 Fe2 P Se
• SMILES: [cH]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[c]2([cH]1[cH]6[cH]7[cH]82)[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[c]2([cH]1[cH]6[cH]7[cH]82)P(c1c(cccc1)C)(c1c(cccc1)C)=[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: 12.0722 ± 0.0007 Å
• b: 7.4578 ± 0.0005 Å
• c: 15.2042 ± 0.001 Å
• α: 90°
• β: 92.184 ± 0.005°
• γ: 90°
• Cell volume: 1367.87 ± 0.15 ų
• Cell temperature: 105 K
• Ambient diffraction temperature: 105 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0451
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1163
• Weighted residual factors for all reflections included in the refinement: 0.1172
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No