Information card for entry 7240989

Structure parameters

• Chemical name: 4-aminobenzoic acid acetone solvate
• Formula: C8.5 H10 N O2.5
• Calculated formula: C8.5 H10 N O2.5
• SMILES: C(=O)(c1ccc(cc1)N)O.CC(=O)C
• Title of publication: Can solvated intermediates inform us about nucleation pathways? The case of β-pABA
• Authors of publication: Cruz-Cabeza, A. J.; Taylor, E.; Sugden, I. J.; Bowskill, D. H.; Wright, S. E.; Abdullahi, H.; Tulegenov, D.; Sadiq, G.; Davey, R. J.
• Journal of publication: CrystEngComm
• Year of publication: 2020
• a: 5.0395 ± 0.0002 Å
• b: 8.2374 ± 0.0003 Å
• c: 20.4205 ± 0.0007 Å
• α: 88.805 ± 0.002°
• β: 83.313 ± 0.002°
• γ: 84.487 ± 0.002°
• Cell volume: 838 ± 0.05 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0411
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.1079
• Weighted residual factors for all reflections included in the refinement: 0.1114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No