Information card for entry 2212025

Structure parameters

• Chemical name: [μ-2-Methyl-5-(methylsulfanylmethyl)azaferrocene]bis(pentacarbonyltungsten)
• Formula: C22 H15 Fe N O10 S W2
• Calculated formula: C22 H15 Fe N O10 S W2
• SMILES: [W]([S](C[c]12[Fe]3456789([n]1([W](C#[O])(C#[O])(C#[O])(C#[O])C#[O])[c]5([cH]4[cH]23)C)[cH]1[cH]6[cH]7[cH]8[cH]91)C)(C#[O])(C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: [μ-2-Methyl-5-(methylsulfanylmethyl)azaferrocene]bis(pentacarbonyltungsten)
• Authors of publication: Kowalski, Konrad; White, Andrew J. P.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: m392 - m393
• a: 19.3188 ± 0.0002 Å
• b: 9.5893 ± 0.0001 Å
• c: 14.2096 ± 0.0002 Å
• α: 90°
• β: 99.795 ± 0.001°
• γ: 90°
• Cell volume: 2594.01 ± 0.05 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0295
• Residual factor for significantly intense reflections: 0.0249
• Weighted residual factors for significantly intense reflections: 0.0606
• Weighted residual factors for all reflections included in the refinement: 0.0629
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes