Information card for entry 7234358

Structure parameters

• Formula: C16 H14 N2 O8
• Calculated formula: C16 H14 N2 O8
• 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: 3.677 ± 0.003 Å
• b: 10.505 ± 0.007 Å
• c: 10.652 ± 0.007 Å
• α: 66.88 ± 0.02°
• β: 85.72 ± 0.02°
• γ: 81.68 ± 0.02°
• Cell volume: 374.4 ± 0.5 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: 0.0879
• Residual factor for significantly intense reflections: 0.0596
• Weighted residual factors for significantly intense reflections: 0.1621
• Weighted residual factors for all reflections included in the refinement: 0.1791
• 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