Information card for entry 7221917

Structure parameters

• Chemical name: Paracetamol pyridine solvate
• Formula: C21 H23 N3 O4
• Calculated formula: C21 H23 N3 O4
• SMILES: Oc1ccc(NC(=O)C)cc1.c1(NC(=O)C)ccc(O)cc1.n1ccccc1
• Title of publication: Bis(paracetamol) pyridine ‒ a new elusive paracetamol solvate: from modeling the phase diagram to successful single-crystal growth and structure‒property relations
• Authors of publication: Zakharov, Boris A.; Ogienko, Andrey G.; Yunoshev, Alexander S.; Ancharov, Alexey I.; Boldyreva, Elena V.
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 39
• Pages of publication: 7543
• a: 15.5427 ± 0.0016 Å
• b: 8.3248 ± 0.0006 Å
• c: 18.084 ± 0.002 Å
• α: 90°
• β: 121.851 ± 0.008°
• γ: 90°
• Cell volume: 1987.6 ± 0.4 ų
• Cell temperature: 225 ± 2 K
• Ambient diffraction temperature: 225 ± 2 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: 0.1012
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.0826
• Weighted residual factors for all reflections included in the refinement: 0.0983
• Goodness-of-fit parameter for all reflections included in the refinement: 0.885
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No