Information card for entry 4328039

Structure parameters

• Formula: C52 H40 Br Fe O13 S32
• Calculated formula: C52 H37 Br Fe O13 S32
• Title of publication: The Series of Molecular Conductors and Superconductors ET4[AFe(C2O4)3].PhX (ET = bis(ethylenedithio)tetrathiafulvalene; (C2O4)2-= oxalate; A+= H3O+, K+; X = F, Cl, Br, and I): Influence of the Halobenzene Guest Molecules on the Crystal Structure and Superconducting Properties
• Authors of publication: Eugenio Coronado; Simona Curreli; Carlos Giménez-Saiz; Carlos J. Gómez-García
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 1111 - 1126
• a: 10.25554 ± 0.00017 Å
• b: 11.16966 ± 0.00018 Å
• c: 35.1997 ± 0.0005 Å
• α: 89.1001 ± 0.0012°
• β: 86.3083 ± 0.0012°
• γ: 62.7251 ± 0.0016°
• Cell volume: 3575.98 ± 0.11 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1915
• Residual factor for significantly intense reflections: 0.1884
• Weighted residual factors for significantly intense reflections: 0.4307
• Weighted residual factors for all reflections included in the refinement: 0.4318
• Goodness-of-fit parameter for all reflections included in the refinement: 1.155
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No