Information card for entry 1571181

Structure parameters

• Formula: C53 H41 Fe O14 S32
• Calculated formula: C53 H41 Fe O14 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: 10.2331 ± 0.001 Å
• b: 11.1922 ± 0.0009 Å
• c: 35.2191 ± 0.0014 Å
• α: 89.485 ± 0.005°
• β: 86.524 ± 0.006°
• γ: 62.861 ± 0.009°
• Cell volume: 3582.2 ± 0.6 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150.15 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: 0.1749
• Residual factor for significantly intense reflections: 0.1359
• Weighted residual factors for significantly intense reflections: 0.3833
• Weighted residual factors for all reflections included in the refinement: 0.4348
• Goodness-of-fit parameter for all reflections included in the refinement: 1.514
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No