Information card for entry 7040314

Structure parameters

• Formula: C24 H24 Fe N2 O4 S2
• Calculated formula: C24 H24 Fe N2 O4 S2
• SMILES: [cH]12[cH]3[c]4(S(=O)(=O)NCc5ccccc5)[cH]5[cH]1[Fe]16782345[cH]2[cH]1[c]6(S(=O)(=O)NCc1ccccc1)[cH]7[cH]82
• Title of publication: The synthesis and structures of 1,1'-bis(sulfonyl)ferrocene derivatives.
• Authors of publication: Chanawanno, Kullapa; Holstrom, Cole; Crandall, Laura A.; Dodge, Henry; Nemykin, Victor N.; Herrick, Richard S.; Ziegler, Christopher J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 36
• Pages of publication: 14320 - 14326
• a: 8.5381 ± 0.0003 Å
• b: 9.432 ± 0.0004 Å
• c: 13.8114 ± 0.0005 Å
• α: 90°
• β: 95.64 ± 0.002°
• γ: 90°
• Cell volume: 1106.87 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0304
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0757
• Weighted residual factors for all reflections included in the refinement: 0.0765
• Goodness-of-fit parameter for all reflections included in the refinement: 0.959
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No