Information card for entry 7234354

Structure parameters

• Formula: C26 H24 N2 O6
• Calculated formula: C26 H24 N2 O6
• Title of publication: Cocrystal design by network-based link prediction
• Authors of publication: Devogelaer, Jan-Joris; Brugman, Sander J.T.; meekes, hugo; Tinnemans, Paul T.; Vlieg, Elias; de Gelder, Rene
• Journal of publication: CrystEngComm
• Year of publication: 2019
• a: 8.6104 ± 0.0003 Å
• b: 6.8302 ± 0.0002 Å
• c: 19.1092 ± 0.0008 Å
• α: 90°
• β: 101.76 ± 0.0014°
• γ: 90°
• Cell volume: 1100.24 ± 0.07 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0625
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.1203
• Weighted residual factors for all reflections included in the refinement: 0.134
• 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