Information card for entry 7059665

Structure parameters

• Formula: C31 H28 Cl N5 O2 S2 V
• Calculated formula: C31 H28 Cl N5 O2 S2 V
• SMILES: [V]123(=O)(SC(=N[N]1=Cc1ccc(cc1O2)N(CC)CC)SCc1ccc(cc1)Cl)[n]1cccc2ccc4ccc[n]3c4c12
• Title of publication: Synthesis, structure and characterization of new dithiocarbazate-based mixed ligand oxidovanadium(iv) complexes: DNA/HSA interaction, cytotoxic activity and DFT studies
• Authors of publication: Banerjee, Atanu; Mohanty, Monalisa; Lima, Sudhir; Samanta, Rajib; Garribba, Eugenio; Sasamori, Takahiro; Dinda, Rupam
• Journal of publication: New Journal of Chemistry
• Year of publication: 2020
• Journal volume: 44
• Journal issue: 26
• Pages of publication: 10946 - 10963
• a: 9.2915 ± 0.0002 Å
• b: 12.472 ± 0.0002 Å
• c: 14.3887 ± 0.0003 Å
• α: 66.4449 ± 0.0008°
• β: 80.6708 ± 0.0012°
• γ: 71.292 ± 0.0011°
• Cell volume: 1446.62 ± 0.05 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0622
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1038
• Weighted residual factors for all reflections included in the refinement: 0.1129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.197
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No