Information card for entry 7040313

Structure parameters

• Formula: C15 H18 Cl Fe N O6 S2
• Calculated formula: C15 H18 Cl Fe N O6 S2
• SMILES: [c]12([cH]3[cH]4[cH]5[cH]1[Fe]16782345[c]2([cH]1[cH]6[cH]7[cH]82)S(=O)(=O)NCCCC(=O)OC)S(=O)(=O)Cl
• 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: 6.1935 ± 0.0002 Å
• b: 6.8408 ± 0.0003 Å
• c: 21.6753 ± 0.0008 Å
• α: 90.455 ± 0.001°
• β: 93.332 ± 0.001°
• γ: 108.233 ± 0.001°
• Cell volume: 870.44 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0363
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0814
• Weighted residual factors for all reflections included in the refinement: 0.0846
• Goodness-of-fit parameter for all reflections included in the refinement: 0.965
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No