Information card for entry 4081619

Structure parameters

• Formula: C15 H17 Fe N O S
• Calculated formula: C15 H17 Fe N O S
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)C(=S)N1CCOCC1)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: Synthesis of Ferrocenyl and Ruthenocenyl Thioamide Derivatives Using a Single-Step Three-Component Reaction
• Authors of publication: Patra, Malay; Hess, Jeannine; Konatschnig, Sandro; Spingler, Bernhard; Gasser, Gilles
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 20
• Pages of publication: 6098
• a: 9.6794 ± 0.0004 Å
• b: 7.9826 ± 0.0003 Å
• c: 17.2942 ± 0.0008 Å
• α: 90°
• β: 95.487 ± 0.004°
• γ: 90°
• Cell volume: 1330.14 ± 0.1 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 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: 0.0429
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0759
• Weighted residual factors for all reflections included in the refinement: 0.0818
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No