Information card for entry 7011911

Structure parameters

• Formula: C27 H21 Fe O4 P S W
• Calculated formula: C27 H21 Fe O4 P S W
• SMILES: [W]1([S]([c]23[Fe]456789%10([cH]2[cH]4[cH]5[cH]36)[c]2([cH]7[cH]8[cH]9[cH]%102)[P]1(c1ccccc1)c1ccccc1)C)(C#[O])(C#[O])(C#[O])C#[O]
• 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: 11.5019 ± 0.0015 Å
• b: 17.863 ± 0.002 Å
• c: 12.446 ± 0.0014 Å
• α: 90°
• β: 95.596 ± 0.011°
• γ: 90°
• Cell volume: 2544.9 ± 0.5 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0439
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for all reflections: 0.0788
• Weighted residual factors for significantly intense reflections: 0.0714
• Goodness-of-fit parameter for all reflections: 1.074
• Goodness-of-fit parameter for significantly intense reflections: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No