Information card for entry 7015755

Structure parameters

• Formula: C16 H20 F12 Fe P2
• Calculated formula: C16 H20 F12 Fe P2
• SMILES: [c]12([cH]3[Fe]456789%10%112([cH]1[c]4(C)[cH]7[cH]39)[c]1([cH]%11[cH]%10[cH]8[c]6([cH]51)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: 15.5808 ± 0.0007 Å
• b: 9.7552 ± 0.0013 Å
• c: 13.2471 ± 0.0012 Å
• α: 90°
• β: 107.37 ± 0.03°
• γ: 90°
• Cell volume: 1921.7 ± 0.4 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0477
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0682
• Weighted residual factors for all reflections included in the refinement: 0.0752
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No