Information card for entry 2014983

Structure parameters

• Chemical name: Methyl 2-[(4-ferrocenylbenzoyl)amino]-3-thiophenecarboxylate
• Formula: C23 H19 Fe N O3 S
• Calculated formula: C23 H19 Fe N O3 S
• SMILES: [Fe]([cH]12)([cH]13)([cH]21)([cH]12)([cH]23)([cH]12)([cH]13)([cH]21)([cH]12)[c]23c1ccc(C(=O)Nc2sccc2C(=O)OC)cc1
• Title of publication: Methyl 2-(4-ferrocenylbenzamido)thiophene-3-carboxylate and ethyl 2-(4-ferrocenylbenzamido)-1,3-thiazole-4-acetate, a unique ferrocene derivative containing a thiazole moiety
• Authors of publication: Alley, Steven; Gallagher, John F.; Hooper, Vincent M.; Kenny, Peter T. M.; Lough, Alan J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 7
• Pages of publication: m365 - m369
• a: 10.1428 ± 0.0003 Å
• b: 8.0965 ± 0.0002 Å
• c: 23.0557 ± 0.0007 Å
• α: 90°
• β: 95.4912 ± 0.0014°
• γ: 90°
• Cell volume: 1884.67 ± 0.09 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0535
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0802
• Weighted residual factors for all reflections included in the refinement: 0.088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MolybdenumKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes