Information card for entry 7040311

Structure parameters

• Formula: C16 H24 Fe N2 O4 S2
• Calculated formula: C16 H24 Fe N2 O4 S2
• SMILES: [c]12([cH]3[cH]4[Fe]5678923([cH]1[cH]47)[c]1([cH]5[cH]6[cH]8[cH]91)S(=O)(=O)NCCC)S(=O)(=O)NCCC
• 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: 9.1202 ± 0.0005 Å
• b: 12.7387 ± 0.0006 Å
• c: 8.0686 ± 0.0004 Å
• α: 90°
• β: 111.388 ± 0.002°
• γ: 90°
• Cell volume: 872.85 ± 0.08 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0405
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.1122
• Weighted residual factors for all reflections included in the refinement: 0.1133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.366
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No