Information card for entry 7708521

Structure parameters

• Formula: C29 H22 F6 Fe2 O
• Calculated formula: C29 H22 F6 Fe2 O
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)C(O)([c]12[Fe]349%10%11%12%13([cH]1[cH]3[cH]4[cH]29)[cH]1[cH]%10[cH]%11[cH]%12[cH]%131)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)[cH]1[cH]8[cH]7[cH]6[cH]51
• Title of publication: Five Shades of Green: Substituent Influence on the (Spectro-) Electrochemical Properties of Diferrocenylphenyl Methylium Dyes
• Authors of publication: Casper, Larissa Alina; Ebel, Viktoria; Linseis, Michael; Winter, Rainer
• Journal of publication: Dalton Transactions
• Year of publication: 2021
• a: 15.9862 ± 0.0005 Å
• b: 40.2342 ± 0.0008 Å
• c: 14.6279 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9408.5 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0264
• Residual factor for significantly intense reflections: 0.0238
• Weighted residual factors for significantly intense reflections: 0.0577
• Weighted residual factors for all reflections included in the refinement: 0.0589
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No