Information card for entry 1508038

Structure parameters

• Formula: C20 H26 Fe N2 O5
• Calculated formula: C20 H26 Fe N2 O5
• SMILES: [Fe]12345678([cH]9[cH]1[cH]2[cH]3[c]49C(=O)NCCNC(=O)OC(C)(C)C)[c]1([cH]8[cH]7[cH]6[cH]51)C(=O)OC
• Title of publication: Synthesis of a series of 1,n'-disubstituted ferrocene derivatives containing disulfides
• Authors of publication: Shipmana, Patrick O; Lafrenierea, Matthew A; Colquhouna, Craig D S; Kraatz, Heinz-Bernhard
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2012
• Journal volume: 391
• Pages of publication: 195 - 200
• a: 12.5371 ± 0.001 Å
• b: 5.7555 ± 0.0004 Å
• c: 13.6054 ± 0.001 Å
• α: 90°
• β: 98.698 ± 0.004°
• γ: 90°
• Cell volume: 970.44 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0489
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0844
• Weighted residual factors for all reflections included in the refinement: 0.0887
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No