Information card for entry 7234355

Structure parameters

• Formula: C15 H14 N2 O4
• Calculated formula: C15 H14 N2 O4
• 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: 9.5746 ± 0.0004 Å
• b: 4.6618 ± 0.0002 Å
• c: 16.122 ± 0.0007 Å
• α: 90°
• β: 107.035 ± 0.002°
• γ: 90°
• Cell volume: 688.03 ± 0.05 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0682
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1577
• Weighted residual factors for all reflections included in the refinement: 0.1687
• Goodness-of-fit parameter for all reflections included in the refinement: 1.247
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No