Information card for entry 4065442

Structure parameters

• Common name: diferrocene
• Chemical name: diferrocene
• Formula: C20 H18 Fe2
• Calculated formula: C20 H18 Fe2
• SMILES: [cH]12[c]3([c]45[cH]6[cH]7[cH]8[cH]4[Fe]49%10%115678[cH]5[cH]%11[cH]%10[cH]9[cH]45)[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]8[cH]7[cH]6[cH]12
• Title of publication: Formation of an Unexpected Organometallic Mercury Compound in a Palladium-Catalyzed Reaction
• Authors of publication: Solntsev, Pavlo V.; Goetsch, Wil R.; Nemykin, Victor N.
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 24
• Pages of publication: 6636
• a: 9.532 ± 0.0005 Å
• b: 7.783 ± 0.0003 Å
• c: 12.419 ± 0.0011 Å
• α: 90°
• β: 126.384 ± 0.005°
• γ: 90°
• Cell volume: 741.73 ± 0.09 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 3
• 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: 0.035
• Residual factor for significantly intense reflections: 0.0241
• Weighted residual factors for significantly intense reflections: 0.051
• Weighted residual factors for all reflections included in the refinement: 0.0553
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No