Information card for entry 2107494

Structure parameters

• Chemical name: bis(4-phenyl-pyridine) phloroglucinol
• Formula: C28 H24 N2 O3
• Calculated formula: C28 H24 N2 O3
• SMILES: Oc1cc(O)cc(O)c1.n1ccc(cc1)c1ccccc1.n1ccc(cc1)c1ccccc1
• 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: 18.4503 ± 0.0004 Å
• b: 7.3939 ± 0.0002 Å
• c: 18.7699 ± 0.0005 Å
• α: 90°
• β: 114.924 ± 0.0013°
• γ: 90°
• Cell volume: 2322.11 ± 0.1 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: 0.1253
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.1506
• Weighted residual factors for all reflections included in the refinement: 0.1949
• Goodness-of-fit parameter for all reflections included in the refinement: 0.953
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes