Information card for entry 7240225

Structure parameters

• Formula: C22 H22 N2 O4
• Calculated formula: C22 H22 N2 O4
• Title of publication: Melting point‒solubility‒structure correlations in chiral and racemic model cocrystals
• Authors of publication: Kilinkissa, Ornella E. Y.; Govender, Krishna Kuben; Bathori, Nikoletta B.
• Journal of publication: CrystEngComm
• Year of publication: 2020
• a: 6.5705 ± 0.0013 Å
• b: 9.2493 ± 0.0018 Å
• c: 17.129 ± 0.003 Å
• α: 92.82 ± 0.03°
• β: 99.52 ± 0.03°
• γ: 110.25 ± 0.03°
• Cell volume: 956.8 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0489
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.0918
• Weighted residual factors for all reflections included in the refinement: 0.0969
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No