Information card for entry 7011912

Structure parameters

• Formula: C46 H42 Cl2 Fe2 P2 Pd S2
• Calculated formula: C46 H42 Cl2 Fe2 P2 Pd S2
• SMILES: [P]([c]12[cH]3[cH]4[cH]5[Fe]6789134([cH]1[cH]6[cH]7[cH]8[c]91SC)[cH]25)([Pd]([P]([c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[c]82SC)(c1ccccc1)c1ccccc1)(Cl)Cl)(c1ccccc1)c1ccccc1
• Title of publication: Synthesis, characterisation and catalytic activity of metal complexes of neutral, unsymmetrical P/S ferrocenediyl ligands
• Authors of publication: Gibson, Vernon C.; Long, Nicholas J.; White, Andrew J. P.; Williams, Charlotte K.; Williams, David J.; Fontani, Marco; Zanello, Piero
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2002
• Journal issue: 17
• Pages of publication: 3280
• a: 9.4342 ± 0.0006 Å
• b: 11.6047 ± 0.0005 Å
• c: 18.5832 ± 0.0011 Å
• α: 90°
• β: 94.323 ± 0.006°
• γ: 90°
• Cell volume: 2028.7 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0668
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for all reflections: 0.1274
• Weighted residual factors for significantly intense reflections: 0.1135
• Goodness-of-fit parameter for all reflections: 1.045
• Goodness-of-fit parameter for significantly intense reflections: 1.086
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No