Information card for entry 7231891

Structure parameters

• Formula: C14 H14 N2 O4
• Calculated formula: C14 H14 N2 O4
• 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: 3.9358 ± 0.0005 Å
• b: 15.944 ± 0.002 Å
• c: 20.68 ± 0.003 Å
• α: 90°
• β: 90.305 ± 0.002°
• γ: 90°
• Cell volume: 1297.7 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0432
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0843
• Weighted residual factors for all reflections included in the refinement: 0.0894
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No