Information card for entry 7040315

Structure parameters

• Formula: C18 H28 Fe N2 O4 S2
• Calculated formula: C18 H28 Fe N2 O4 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)S(=O)(=O)NCCCC
• 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: 8.8433 ± 0.0002 Å
• b: 23.18 ± 0.0005 Å
• c: 10.4639 ± 0.0002 Å
• α: 90°
• β: 108.428 ± 0.001°
• γ: 90°
• Cell volume: 2034.98 ± 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: 0.0387
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.1011
• Weighted residual factors for all reflections included in the refinement: 0.1048
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No