Information card for entry 7217814

Structure parameters

• Formula: C32 H16 O20 Zn
• Calculated formula: C32 H16 O20 Zn
• SMILES: [Zn](OC(=O)c1cc2C(=O)Oc3cc(cc4OC(=O)c(c2c34)c1)C(=O)O)(OC(=O)c1cc2C(=O)Oc3cc(cc4OC(=O)c(c2c34)c1)C(=O)O)([OH2])([OH2])([OH2])[OH2]
• Title of publication: Synthesis, structure elucidation and DFT studies of a new coumarin derived Zn(II) complex: In vitro DNA/HSA binding profile and pBR322 DNA cleavage pathway
• Authors of publication: Singh, Ruchi; Afzal, Mohd.; ZAKI, MEHVASH afzal.analytical@gmail.com; Ahmad, Musheer; Tabassum, Sartaj
• Journal of publication: RSC Advances
• Year of publication: 2014
• a: 11.5488 ± 0.0019 Å
• b: 5.326 ± 0.0009 Å
• c: 23.007 ± 0.004 Å
• α: 90°
• β: 100.302 ± 0.003°
• γ: 90°
• Cell volume: 1392.3 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.053
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1161
• Weighted residual factors for all reflections included in the refinement: 0.1206
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No