Information card for entry 7220544

Structure parameters

• Formula: C13 H14 N4 O S
• Calculated formula: C13 H14 N4 O S
• SMILES: S=C(N/N=C1/c2ccccc2N(C1=O)CC=C)NC
• Title of publication: Synthesis, DNA/protein binding, molecular docking, DNA cleavage and in vitro anticancer activity of nickel(ii) bis(thiosemicarbazone) complexes
• Authors of publication: Haribabu, Jebiti; Jeyalakshmi, Kumaramangalam; Arun, Yuvaraj; Bhuvanesh, Nattamai S. P.; Perumal, Paramasivan Thirumalai; Karvembu, Ramasamy
• Journal of publication: RSC Adv.
• Year of publication: 2015
• Journal volume: 5
• Journal issue: 57
• Pages of publication: 46031
• a: 6.845 ± 0.004 Å
• b: 15.614 ± 0.011 Å
• c: 24.566 ± 0.015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2626 ± 3 ų
• Cell temperature: 150.15 K
• Ambient diffraction temperature: 150.15 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0777
• Residual factor for significantly intense reflections: 0.0659
• Weighted residual factors for significantly intense reflections: 0.1853
• Weighted residual factors for all reflections included in the refinement: 0.1983
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No