Information card for entry 7231889

Structure parameters

• Formula: C15 H18 N2 O3
• Calculated formula: C15 H18 N2 O3
• Title of publication: Design of 4-aminobenzoic acid two-component molecular crystals: prediction and experiments
• Authors of publication: Manin, Alex N.; Drozd, Ksenia V.; Churakov, Andrei V.; Perlovich, German L.
• Journal of publication: CrystEngComm
• Year of publication: 2019
• Journal volume: 21
• Journal issue: 13
• Pages of publication: 2119
• a: 12.8319 ± 0.0009 Å
• b: 11.667 ± 0.0008 Å
• c: 9.5936 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1436.26 ± 0.18 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0356
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0862
• Weighted residual factors for all reflections included in the refinement: 0.0886
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No