Information card for entry 4076269

Structure parameters

• Formula: C19 H20 Fe O4 S2 W
• Calculated formula: C19 H20 Fe O4 S2 W
• SMILES: [W]1([S]([c]23[cH]4[Fe]56789%102([cH]4[cH]5[cH]36)[c]2([S]1C)[cH]7[cH]8[cH]9[cH]%102)C(C)(C)C)(C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Synthesis, Characterization, and Metal Complexation of Unsymmetrical 1,1‘-Bis(organylthiolato)ferrocenes
• Authors of publication: Gibson, Vernon C.; Long, Nicholas J.; Long, Richard J.; White, Andrew J. P.; Williams, Charlotte K.; Williams, David J.; Grigiotti, Emanuela; Zanello, Piero
• Journal of publication: Organometallics
• Year of publication: 2004
• Journal volume: 23
• Journal issue: 5
• Pages of publication: 957
• a: 15.964 ± 0.004 Å
• b: 8.289 ± 0.0008 Å
• c: 16.714 ± 0.004 Å
• α: 90°
• β: 113.119 ± 0.015°
• γ: 90°
• Cell volume: 2034.1 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.043
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for all reflections: 0.0832
• Weighted residual factors for significantly intense reflections: 0.0782
• Goodness-of-fit parameter for all reflections: 1.082
• Goodness-of-fit parameter for significantly intense reflections: 1.115
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No