Information card for entry 4519012

Structure parameters

• Formula: C32 H38 F6 Fe2 N O4 S2
• Calculated formula: C32 H38 F6 Fe2 N O4 S2
• Title of publication: Anion-Ordering Phase Transitions in Biferrocenium and Ferrocenium Salts with the Bis(trifluoromethanesulfonyl)amide Anion.
• Authors of publication: Kimata, Hironori; Inagaki, Takashi; Mochida, Tomoyuki
• Journal of publication: ACS omega
• Year of publication: 2021
• Journal volume: 6
• Journal issue: 32
• Pages of publication: 21139 - 21146
• a: 14.385 ± 0.003 Å
• b: 20.809 ± 0.005 Å
• c: 23.264 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6964 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0573
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1251
• Weighted residual factors for all reflections included in the refinement: 0.1308
• 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