Information card for entry 2107492

Structure parameters

• Chemical name: tris(2-hydroxy-6-methyl-pyridine) phloroglucinol hydrate
• Formula: C24 H29 N3 O7
• Calculated formula: C24 H29 N3 O7
• SMILES: [nH]1c(=O)cccc1C.[nH]1c(=O)cccc1C.[nH]1c(=O)cccc1C.Oc1cc(O)cc(O)c1.O
• Title of publication: Supramolecular hydrogen-bonding patterns of co-crystals containing the active pharmaceutical ingredient (API) phloroglucinol and <i>N</i>-heterocycles
• Authors of publication: Cvetkovski, Aleksandar; Bertolasi, Valerio; Ferretti, Valeria
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 3
• Pages of publication: 326 - 334
• a: 12.2625 ± 0.0005 Å
• b: 14.1634 ± 0.0007 Å
• c: 15.425 ± 0.0009 Å
• α: 90°
• β: 113.843 ± 0.0016°
• γ: 90°
• Cell volume: 2450.4 ± 0.2 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2346
• Residual factor for significantly intense reflections: 0.0958
• Weighted residual factors for significantly intense reflections: 0.2371
• Weighted residual factors for all reflections included in the refinement: 0.3254
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes