Information card for entry 4336547

Structure parameters

• Formula: C30 H0.25 Cl N3 Ru S
• Calculated formula: C30 H30 Cl N3 Ru S
• SMILES: [Ru]123456(Cl)(SC(Nc7ccccc7)=N[N]1=C(c1ccccc1)c1ccccc1)[c]1([cH]6[cH]5[c]4([cH]3[cH]21)C(C)C)C
• 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: 10.436 ± 0.0004 Å
• b: 18.1288 ± 0.0006 Å
• c: 14.6373 ± 0.0005 Å
• α: 90°
• β: 96.078 ± 0.003°
• γ: 90°
• Cell volume: 2753.7 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0452
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0706
• Weighted residual factors for all reflections included in the refinement: 0.0762
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No