Information card for entry 1571183

Structure parameters

• Formula: C50 H37 Fe O12 S32
• Calculated formula: C50 H37 Fe O12 S32
• Title of publication: Introduction of new guest molecules into BEDT-TTF radical-cation salts with tris(oxalato)ferrate
• Authors of publication: Blundell, Toby J.; Rusbridge, Elizabeth K.; Pemberton, Rebecca E.; Brannan, Michael J.; Morritt, Alexander L.; Ogar, Joseph O.; Wallis, John D.; Akutsu, Hiroki; Nakazawa, Yasuhiro; Imajo, Shusaku; Martin, Lee
• Journal of publication: CrystEngComm
• Year of publication: 2024
• Journal volume: 26
• Journal issue: 14
• Pages of publication: 1962 - 1975
• a: 24.9368 ± 0.0006 Å
• b: 19.4844 ± 0.0003 Å
• c: 31.8267 ± 0.001 Å
• α: 90°
• β: 108.849 ± 0.003°
• γ: 90°
• Cell volume: 14634.6 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.1527
• Residual factor for significantly intense reflections: 0.0706
• Weighted residual factors for significantly intense reflections: 0.1774
• Weighted residual factors for all reflections included in the refinement: 0.2294
• Goodness-of-fit parameter for all reflections included in the refinement: 0.962
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No