Information card for entry 4075723

Structure parameters

• Formula: C24 H14 Fe4 O8 S2 Se2
• Calculated formula: C24 H14 Fe4 O8 S2 Se2
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)[Se]CC#C)[c]1([Se]2[Fe]349([S]%10[Fe]%11([Fe]%10([S]%11[C]4(=[CH]23)C9)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])(C#[O])C#[O])[cH]5[cH]6[cH]7[cH]81
• Title of publication: Synthesis and Characterization of Ferrocenylchalcogenopropargyl Complexes [Fe(η5-C5H4EICH2C⋮CH)2] (EI= Se, S) and Their Reactions To Form Unusual Ferrocenyl-Containing Metal Clusters with Eclipsed Cp Rings and New Five-Membered FeEICHCCH2Ring Ligand System†
• Authors of publication: Mathur, Pradeep; Singh, Vinay K.; Mobin, Shaikh M.; Srinivasu, Chimalakonda; Trivedi, Rajiv; Bhunia, Anjan K.; Puranik, Vedavati G.
• Journal of publication: Organometallics
• Year of publication: 2005
• Journal volume: 24
• Journal issue: 3
• Pages of publication: 367
• a: 11.286 ± 0.0011 Å
• b: 10.807 ± 0.0015 Å
• c: 23.935 ± 0.001 Å
• α: 90 ± 0.009°
• β: 96.608 ± 0.006°
• γ: 90 ± 0.01°
• Cell volume: 2899.9 ± 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: 0.1484
• Residual factor for significantly intense reflections: 0.0626
• Weighted residual factors for significantly intense reflections: 0.1411
• Weighted residual factors for all reflections included in the refinement: 0.1715
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No