Information card for entry 7708519

Structure parameters

• Formula: C28 H26 Fe2 O2
• Calculated formula: C28 H26 Fe2 O2
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)C(O)([c]12[cH]3[Fe]49%10%11%12%131([cH]2[cH]4[cH]39)[cH]1[cH]%10[cH]%11[cH]%12[cH]%131)c1ccc(OC)cc1)[cH]1[cH]5[cH]6[cH]7[cH]81
• 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: 9.287 ± 0.0009 Å
• b: 10.132 ± 0.0011 Å
• c: 12.9067 ± 0.0016 Å
• α: 112.121 ± 0.009°
• β: 96.839 ± 0.009°
• γ: 101.771 ± 0.008°
• Cell volume: 1075.4 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 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: 0.0342
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0782
• Weighted residual factors for all reflections included in the refinement: 0.0795
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No