Information card for entry 2020856

Structure parameters

• Common name: 4-Amino-5-chloro-2,6-dimethylpyrimidine ferrocenecarboxylic acid
• Chemical name: 4-Amino-5-chloro-2,6-dimethylpyrimidine‒ferrocene-1-carboxylic acid (1/1)
• Formula: C17 H18 Cl Fe N3 O2
• Calculated formula: C17 H18 Cl Fe N3 O2
• SMILES: [Fe]12345678([cH]9[cH]1[cH]2[cH]3[c]49C(=O)O)[cH]1[cH]5[cH]6[cH]7[cH]81.Clc1c(nc(nc1C)C)N
• 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: 20.8783 ± 0.0007 Å
• b: 7.4013 ± 0.0002 Å
• c: 23.2605 ± 0.0008 Å
• α: 90°
• β: 108.146 ± 0.004°
• γ: 90°
• Cell volume: 3415.6 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0437
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0772
• Weighted residual factors for all reflections included in the refinement: 0.084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes