Information card for entry 4075721

Structure parameters

• Formula: C16 H14 Fe Se2
• Calculated formula: C16 H14 Fe Se2
• SMILES: [Fe]12345678([cH]9[cH]1[c]2([cH]3[cH]49)[Se]CC#C)[cH]1[cH]5[cH]6[cH]7[c]81[Se]CC#C
• 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: 6.055 ± 0.0006 Å
• b: 6.854 ± 0.0006 Å
• c: 10.086 ± 0.0008 Å
• α: 105.771 ± 0.007°
• β: 101.616 ± 0.007°
• γ: 104.784 ± 0.009°
• Cell volume: 372.64 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0649
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1291
• Weighted residual factors for all reflections included in the refinement: 0.1385
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No