Information card for entry 7234359

Structure parameters

• Formula: C64 H50 N10 O16
• Calculated formula: C64 H50 N10 O16
• 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: 8.1387 ± 0.0007 Å
• b: 9.6821 ± 0.0008 Å
• c: 19.0927 ± 0.0016 Å
• α: 102.62 ± 0.003°
• β: 90.125 ± 0.003°
• γ: 107.58 ± 0.003°
• Cell volume: 1395.8 ± 0.2 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: 0.119
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.155
• Weighted residual factors for all reflections included in the refinement: 0.189
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No