Information card for entry 2020855

Structure parameters

• Common name: Trimethoprimium ferrocenecarboxylate
• Chemical name: 2,4-Diamino-5-(3,4,5-trimethoxybenzyl)pyrimidin-1-ium ferrocene-1-carboxylate
• Formula: C25 H28 Fe N4 O5
• Calculated formula: C25 H28 Fe N4 O5
• Title of publication: Supramolecular architectures in the salt trimethoprimium ferrocene-1-carboxylate and the cocrystal 4-amino-5-chloro-2,6-dimethylpyrimidine‒ferrocene-1-carboxylic acid (1/1)
• Authors of publication: Swinton Darious, Robert; Thomas Muthiah, Packianathan; Perdih, Franc
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 9
• a: 10.3583 ± 0.0002 Å
• b: 13.1393 ± 0.0003 Å
• c: 17.7722 ± 0.0004 Å
• α: 90°
• β: 92.291 ± 0.002°
• γ: 90°
• Cell volume: 2416.88 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0438
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0851
• Weighted residual factors for all reflections included in the refinement: 0.0903
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes