Information card for entry 7234362

Structure parameters

• Formula: C50 H48 N8 O6
• Calculated formula: C50 H46 N8 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: 11.4554 ± 0.0006 Å
• b: 14.1808 ± 0.0007 Å
• c: 15.2055 ± 0.0008 Å
• α: 104.905 ± 0.002°
• β: 94.946 ± 0.002°
• γ: 111.852 ± 0.002°
• Cell volume: 2169.4 ± 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: 0.0971
• Residual factor for significantly intense reflections: 0.0601
• Weighted residual factors for significantly intense reflections: 0.1492
• Weighted residual factors for all reflections included in the refinement: 0.1754
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No