Information card for entry 1571179

Structure parameters

• Formula: C53 H43 Fe O13 S32
• Calculated formula: C53 H43 Fe O13 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: 10.2478 ± 0.0006 Å
• b: 19.9069 ± 0.0014 Å
• c: 35.264 ± 0.002 Å
• α: 90°
• β: 94.106 ± 0.005°
• γ: 90°
• Cell volume: 7175.5 ± 0.8 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150.15 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1218
• Residual factor for significantly intense reflections: 0.0862
• Weighted residual factors for significantly intense reflections: 0.2072
• Weighted residual factors for all reflections included in the refinement: 0.2425
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No