Information card for entry 7250089

Structure parameters

• Common name: TDBBF_1
• Formula: C20 H16 Br2 Fe2
• Calculated formula: C20 H16 Br2 Fe2
• Title of publication: Synthesis and structural characterization of the racemic and meso forms of 2,2′′-dibromo-1,1′′-biferrocenes and their mixed-valence salts
• Authors of publication: Horikoshi, Ryo; Inoue, Ryota; Sumitani, Ryo; Takahashi, Kazuyuki; Mochida, Tomoyuki
• Journal of publication: CrystEngComm
• Year of publication: 2025
• Journal volume: 27
• Journal issue: 15
• Pages of publication: 2371 - 2381
• a: 9.4872 ± 0.0013 Å
• b: 7.4956 ± 0.001 Å
• c: 12.2757 ± 0.0016 Å
• α: 90°
• β: 104.888 ± 0.002°
• γ: 90°
• Cell volume: 843.6 ± 0.2 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 4
• 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: 0.0289
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for significantly intense reflections: 0.0692
• Weighted residual factors for all reflections included in the refinement: 0.0704
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No