Information card for entry 7035140

Structure parameters

• Formula: C78 H48 Fe2 N14 S22
• Calculated formula: C78 H48 Fe2 N14 S22
• Title of publication: Structure and magnetic properties of an unusual homoleptic iron(iii) thiocyanate dimer.
• Authors of publication: Dinsdale, D. R.; Lough, A. J.; Lemaire, M. T.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 24
• Pages of publication: 11077 - 11082
• a: 11.6864 ± 0.0004 Å
• b: 29.2257 ± 0.0009 Å
• c: 13.0996 ± 0.0004 Å
• α: 90°
• β: 108.859 ± 0.0017°
• γ: 90°
• Cell volume: 4233.9 ± 0.2 ų
• Cell temperature: 147 ± 2 K
• Ambient diffraction temperature: 147 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.052
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1062
• Weighted residual factors for all reflections included in the refinement: 0.1095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No