Information card for entry 4069014

Structure parameters

• Formula: C69 H86 B Cl3 F4 Fe4 N8 O3 P4 Pd4
• Calculated formula: C69 H86 B Cl3 F4 Fe4 N8 O3 P4 Pd4
• SMILES: [Pd]123([Pd]4(Cl)([P]561[Fe]1789%10%11%12([C]5(=[C]1([C]%10(=[CH]67)C)C)Cn1[n]4ccc1)[cH]1[cH]%11[cH]%12[cH]8[cH]91)[P]142[Fe]256789%10([c]1([c]2([c]5([cH]46)C)C)Cn1[n]3ccc1)[cH]1[cH]%10[cH]9[cH]8[cH]71)[Cl][Pd]123[Pd]4(Cl)([P]561[Fe]1789%10%11%12([C]5(=[C]1([C]7(=[CH]68)C)C)Cn1[n]4ccc1)[cH]1[cH]9[cH]%10[cH]%11[cH]%121)[P]142[Fe]256789%10([C]1(=[C]2([C]5(=[CH]46)C)C)Cn1[n]3ccc1)[cH]1[cH]7[cH]8[cH]9[cH]%101.[B](F)(F)(F)[F-].C(=O)(C)C.C(=O)(C)C.C(=O)(C)C
• Title of publication: Coordination Chemistry and Catalytic Application of Bidentate Phosphaferrocene−Pyrazole and −Imidazole Based P,N-Ligands
• Authors of publication: Willms, Holger; Frank, Walter; Ganter, Christian
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 10
• Pages of publication: 3049
• a: 12.719 ± 0.0007 Å
• b: 40.852 ± 0.003 Å
• c: 15.2655 ± 0.0008 Å
• α: 90°
• β: 90.774 ± 0.007°
• γ: 90°
• Cell volume: 7931.2 ± 0.8 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 10
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1059
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.085
• Weighted residual factors for all reflections included in the refinement: 0.0879
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No