Information card for entry 2312768

Structure parameters

• Chemical name: 2-Aminopyrimidine (3,4-dichlorophenoxy)acetic acid
• Formula: C12 H11 Cl2 N3 O3
• Calculated formula: C12 H11 Cl2 N3 O3
• SMILES: [nH+]1c(N)nccc1.c1(cc(Cl)c(Cl)cc1)OCC(=O)[O-]
• Title of publication: Computation screening for incorrectly determined cocrystal structures.
• Authors of publication: Chalupná, Simona; Hušák, Michal; Čejka, Jan; Fňukal, František; Klimeš, Jiří
• Journal of publication: Acta crystallographica Section B, Structural science, crystal engineering and materials
• Year of publication: 2025
• Journal volume: 81
• Journal issue: 2
• Pages of publication: 208 - 216
• a: 6.3868 ± 0.0002 Å
• b: 6.9694 ± 0.0003 Å
• c: 15.2424 ± 0.0006 Å
• α: 92.0313 ± 0.0014°
• β: 93.0261 ± 0.0013°
• γ: 103.601 ± 0.0013°
• Cell volume: 657.73 ± 0.04 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.026
• Residual factor for significantly intense reflections: 0.0226
• Weighted residual factors for significantly intense reflections: 0.0504
• Weighted residual factors for all reflections included in the refinement: 0.0534
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No