Information card for entry 2312310

Structure parameters

• Chemical name: 2,4,6-Triaminopyrimidinium 6-chloronicotinate dihydrate
• Formula: C10 H15 Cl N6 O4
• Calculated formula: C10 H15 Cl N6 O4
• SMILES: Clc1ncc(cc1)C(=O)[O-].O.O.[nH+]1c(nc(N)cc1N)N
• Title of publication: Supramolecular interactions in some organic hydrated 2,4,6-triaminopyrimidinium carboxylate and sulfate salts.
• Authors of publication: Sangavi, Marimuthu; Kumaraguru, Narayanasamy; McMillen, Colin D.; Butcher, Ray J.
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2023
• Journal volume: 79
• Journal issue: 10
• a: 8.3769 ± 0.0004 Å
• b: 8.7294 ± 0.0004 Å
• c: 9.7804 ± 0.0005 Å
• α: 74.8391 ± 0.0017°
• β: 79.5481 ± 0.0018°
• γ: 78.3934 ± 0.0016°
• Cell volume: 669.88 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0363
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0741
• Weighted residual factors for all reflections included in the refinement: 0.0784
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes