Information card for entry 7708522

Structure parameters

• Formula: C28 H26 Fe2 O
• Calculated formula: C28 H26 Fe2 O
• SMILES: [Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)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)c1ccc(cc1)C)[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: 8.992 ± 0.003 Å
• b: 10.149 ± 0.003 Å
• c: 12.791 ± 0.004 Å
• α: 77.41 ± 0.02°
• β: 69.79 ± 0.02°
• γ: 86.91 ± 0.02°
• Cell volume: 1068.8 ± 0.6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0291
• Residual factor for significantly intense reflections: 0.0256
• Weighted residual factors for significantly intense reflections: 0.0655
• Weighted residual factors for all reflections included in the refinement: 0.0677
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No