Information card for entry 7708526

Structure parameters

• Formula: C61 H33 B F30 Fe2
• Calculated formula: C61 H33 B F30 Fe2
• 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: 13.0996 ± 0.0005 Å
• b: 20.203 ± 0.0007 Å
• c: 22.6739 ± 0.0009 Å
• α: 90°
• β: 92.688 ± 0.003°
• γ: 90°
• Cell volume: 5994.1 ± 0.4 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.2048
• Residual factor for significantly intense reflections: 0.1348
• Weighted residual factors for significantly intense reflections: 0.3436
• Weighted residual factors for all reflections included in the refinement: 0.4318
• Goodness-of-fit parameter for all reflections included in the refinement: 1.475
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No