Information card for entry 7708525

Structure parameters

• Formula: C27 H23 Br Fe2 O
• Calculated formula: C27 H23 Br Fe2 O
• SMILES: Brc1ccc(C(O)([c]23[cH]4[Fe]56789%102([cH]4[cH]5[cH]36)[cH]2[cH]7[cH]8[cH]9[cH]%102)[c]23[cH]4[Fe]56789%102([cH]3[cH]5[cH]46)[cH]2[cH]%10[cH]9[cH]8[cH]72)cc1
• 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: 10.2087 ± 0.0003 Å
• b: 22.3002 ± 0.0008 Å
• c: 9.2773 ± 0.0002 Å
• α: 90°
• β: 92.14 ± 0.002°
• γ: 90°
• Cell volume: 2110.56 ± 0.11 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0375
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0777
• Weighted residual factors for all reflections included in the refinement: 0.0833
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No