Information card for entry 4076808

Structure parameters

• Formula: C20 H10 Fe2 Mo O7 Se2
• Calculated formula: C20 H10 Fe2 Mo O7 Se2
• SMILES: [Mo]1234567([Se]8[Fe]2([Se]1[Fe]38(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])(C#[O])(C#Cc1ccccc1)[cH]1[cH]7[cH]6[cH]5[cH]41
• Title of publication: Synthesis, Structure, and Reactivity of Mixed-Metal Clusters Bearing η1-Acetylide Groups, (η5-C5H5)MFe2(μ3-E)2(CO)6(η1-CCPh) (M = Mo or W and E = Se or Te)
• Authors of publication: Mathur, Pradeep; Bhunia, Anjan K.; Kumar, Arvind; Chatterjee, Saurav; Mobin, Shaikh M.
• Journal of publication: Organometallics
• Year of publication: 2002
• Journal volume: 21
• Journal issue: 11
• Pages of publication: 2215
• a: 17.3616 ± 0.0019 Å
• b: 7.2358 ± 0.0011 Å
• c: 18.3164 ± 0.0016 Å
• α: 90 ± 0.009°
• β: 100.044 ± 0.008°
• γ: 90 ± 0.011°
• Cell volume: 2265.7 ± 0.5 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.076
• Residual factor for significantly intense reflections: 0.0603
• Weighted residual factors for significantly intense reflections: 0.1477
• Weighted residual factors for all reflections included in the refinement: 0.1643
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.7093 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No