Information card for entry 2107495

Structure parameters

• Chemical name: phloroglucinol bis(2-hydroxy-pyridine)
• Formula: C16 H16 N2 O5
• Calculated formula: C16 H16 N2 O5
• SMILES: Oc1cc(O)cc(O)c1.O=c1[nH]cccc1.O=c1[nH]cccc1
• 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: 7.7275 ± 0.0003 Å
• b: 19.8281 ± 0.001 Å
• c: 11.308 ± 0.0006 Å
• α: 90°
• β: 117.679 ± 0.002°
• γ: 90°
• Cell volume: 1534.35 ± 0.13 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: 0.1767
• Residual factor for significantly intense reflections: 0.0593
• Weighted residual factors for significantly intense reflections: 0.1331
• Weighted residual factors for all reflections included in the refinement: 0.1905
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes