Information card for entry 7210139

Structure parameters

• Formula: C30 H34 N4 O5
• Calculated formula: C30 H34 N4 O5
• SMILES: Oc1ccc(NC(=O)C)cc1.Oc1ccc(NC(=O)C)cc1.n1ccc(cc1)/C=C/c1ccncc1.OCC
• Title of publication: ‘Masked synthons’ in crystal engineering: insulated components in acetaminophen cocrystal hydrates
• Authors of publication: Sander, John R. G.; Bučar, Dejan-Krešimir; Henry, Rodger F.; Giangiorgi, Brittany N.; Zhang, Geoff G. Z.; MacGillivray, Leonard R.
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 24
• Pages of publication: 4816
• a: 8.835 ± 0.003 Å
• b: 10.724 ± 0.003 Å
• c: 15.174 ± 0.004 Å
• α: 91.638 ± 0.004°
• β: 100.515 ± 0.004°
• γ: 106.191 ± 0.004°
• Cell volume: 1352.7 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0715
• Residual factor for significantly intense reflections: 0.0625
• Weighted residual factors for significantly intense reflections: 0.1653
• Weighted residual factors for all reflections included in the refinement: 0.1757
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No