Information card for entry 7205135

Structure parameters

• Formula: C52.17 H40 Br0.83 Fe N0.17 O13 S32
• Calculated formula: C52.174 H40 Br0.826 Fe N0.174 O13 S32
• Title of publication: Effect of electrocrystallization medium on quality, structural features, and conducting properties of single crystals of the (BEDT-TTF)4AI[FeIII(C2O4)3]·G family
• Authors of publication: Prokhorova, T. G.; Buravov, L. I.; Yagubskii, E. B.; Zorina, L. V.; Khasanov, S. S.; Simonov, S. V.; Shibaeva, R. P.; Korobenko, A. V.; Zverev, V. N.
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 2
• Pages of publication: 537
• a: 10.2589 ± 0.0006 Å
• b: 20.068 ± 0.001 Å
• c: 35.45 ± 0.002 Å
• α: 90°
• β: 93.174 ± 0.005°
• γ: 90°
• Cell volume: 7287.1 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.0789
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1317
• Weighted residual factors for all reflections included in the refinement: 0.1415
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No