Information card for entry 7064030

Structure parameters

• Formula: C23 H27 N5 O11 Zn2
• Calculated formula: C17 H13 N3 O9 Zn2
• Title of publication: Computational investigation of the potential of a zinc-based metal–organic framework as a quercetin and 5-fluorouracil anticancer drug carrier
• Authors of publication: Bakhshandeh, Monireh; Akhbari, Kamran; Soltani, Sajjad; Tylianakis, Emmanuel; Froudakis, George E.; White, Jonathan M.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2025
• Journal volume: 49
• Journal issue: 44
• Pages of publication: 19445 - 19453
• a: 14.008 ± 0.003 Å
• b: 12.09 ± 0.002 Å
• c: 14.575 ± 0.003 Å
• α: 90°
• β: 105.94 ± 0.03°
• γ: 90°
• Cell volume: 2373.5 ± 0.9 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 K
• Number of distinct elements: 5
• 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: 0.0427
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.1329
• Weighted residual factors for all reflections included in the refinement: 0.1353
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 0.710918 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No