Information card for entry 7015754

Structure parameters

• Formula: C20 H28 F12 Fe P2
• Calculated formula: C20 H28 F12 Fe P2
• SMILES: [Fe]123456789%10([c]%11([c]8([cH]4[c]1([c]5([cH]3%11)C)C)C)C)[c]1([c]%10([cH]7[c]2([c]6(C)[cH]91)C)C)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Polymethylated [Fe(η(6)-arene)(2)](2+) dications: methyl-group rearrangements and application of the EINS mechanism.
• Authors of publication: Stíbr, Bohumil; Bakardjiev, Mario; Hájková, Zuzana; Holub, Josef; Padělková, Zdenka; Růžička, Aleš; Kennedy, John D.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 22
• Pages of publication: 5916 - 5920
• a: 9.9241 ± 0.0007 Å
• b: 13.4542 ± 0.0008 Å
• c: 17.7747 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2373.3 ± 0.3 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0636
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1001
• Weighted residual factors for all reflections included in the refinement: 0.1109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No