Information card for entry 4336545

Structure parameters

• Formula: C21 H0.5 Cl5 N3 Ru S
• Calculated formula: C21 H28 Cl5 N3 Ru S
• SMILES: [Ru]123456(Cl)([S]=C(NC)N[N]1=C(C)c1ccccc1)[c]1([cH]6[cH]5[c]4([cH]3[cH]21)C(C)C)C.[Cl-].ClC(Cl)Cl
• Title of publication: Synthesis, Characterization, and Anticancer Activity of a Series of Ketone-N4-Substituted Thiosemicarbazones and Their Ruthenium(II) Arene Complexes
• Authors of publication: Wei Su; Quanquan Qian; Peiyuan Li; Xiaolin Lei; Qi Xiao; Shan Huang; Chusheng Huang; Jianguo Cui
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 12440 - 12449
• a: 9.9135 ± 0.0005 Å
• b: 11.8264 ± 0.0005 Å
• c: 12.9485 ± 0.0005 Å
• α: 106.537 ± 0.004°
• β: 102.353 ± 0.004°
• γ: 107.465 ± 0.004°
• Cell volume: 1311.72 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0583
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.0809
• Weighted residual factors for all reflections included in the refinement: 0.0922
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No