Information card for entry 2232363

Structure parameters

• Chemical name: μ-Oxido-bis[bis(phenanthroline-κ^2^<i>N</i>,<i>N</i>')(sulfato- κ<i>O</i>)iron(III)] octahydrate
• Formula: C48 H48 Fe2 N8 O17 S2
• Calculated formula: C48 H48 Fe2 N8 O17 S2
• SMILES: c1ccc2c3[n]1[Fe]1([n]4cccc(c34)cc2)([n]2cccc3c2c2[n]1cccc2cc3)(O[Fe]12([n]3cccc4c3c3c(ccc[n]13)cc4)([n]1cccc3c1c1[n]2cccc1cc3)OS(=O)(=O)[O-])OS(=O)(=O)[O-].O.O.O.O.O.O.O.O
• Title of publication: μ-Oxido-bis[bis(phenanthroline-κ^2^<i>N</i>,<i>N</i>')(sulfato-κ<i>O</i>)iron(III)] octahydrate
• Authors of publication: Zhang, JingYa; Wang, Ling; Liu, Yanju
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 11
• Pages of publication: m1568 - m1569
• a: 21.589 ± 0.015 Å
• b: 14.181 ± 0.01 Å
• c: 16.5 ± 0.012 Å
• α: 90°
• β: 97.289 ± 0.009°
• γ: 90°
• Cell volume: 5011 ± 6 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 6
• 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: 0.0538
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0999
• Weighted residual factors for all reflections included in the refinement: 0.1073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes