Information card for entry 1571182

Structure parameters

• Formula: C56 H44 Fe O14 S40
• Calculated formula: C58 H50 Fe O15 S40
• 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: 11.1233 ± 0.0002 Å
• b: 11.5487 ± 0.0002 Å
• c: 35.1801 ± 0.0006 Å
• α: 89.381 ± 0.006°
• β: 85.771 ± 0.006°
• γ: 69.934 ± 0.005°
• Cell volume: 4232.83 ± 0.19 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0844
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.1699
• Weighted residual factors for all reflections included in the refinement: 0.1863
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No