Information card for entry 4081618

Structure parameters

• Formula: C19 H20 Fe N2 S
• Calculated formula: C19 H20 Fe N2 S
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)C(=S)NCCc1ccc(cc1)N)[cH]1[cH]8[cH]7[cH]6[cH]51
• 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: 19.18773 ± 0.00017 Å
• b: 9.3143 ± 0.00009 Å
• c: 9.21247 ± 0.00008 Å
• α: 90°
• β: 94.5062 ± 0.0008°
• γ: 90°
• Cell volume: 1641.37 ± 0.03 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 5
• 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: 0.0297
• Residual factor for significantly intense reflections: 0.0267
• Weighted residual factors for significantly intense reflections: 0.0671
• Weighted residual factors for all reflections included in the refinement: 0.0691
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No