Information card for entry 1514467

Structure parameters

• Chemical name: [Chlorido(hapto^6^-p-cymene)(N-{4-fluorophenyl}-2-pyridinecarbothioamide)ruthenium(II)] chloride
• Formula: C25 H29 Cl2 F N2 O Ru S
• Calculated formula: C25 H29 Cl2 F N2 O Ru S
• SMILES: [Ru]123456(Cl)([S]=C(Nc7ccc(F)cc7)c7[n]1cccc7)[c]1([cH]2[cH]3[c]4([cH]5[cH]61)C(C)C)C.[Cl-].O=C(C)C
• Title of publication: Novel metal(ii) arene 2-pyridinecarbothioamides: a rationale to orally active organometallic anticancer agents
• Authors of publication: Meier, Samuel M.; Hanif, Muhammad; Adhireksan, Zenita; Pichler, Verena; Novak, Maria; Jirkovsky, Elisabeth; Jakupec, Michael A.; Arion, Vladimir B.; Davey, Curt A.; Keppler, Bernhard K.; Hartinger, Christian G.
• Journal of publication: Chemical Science
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 4
• Pages of publication: 1837
• a: 14.0346 ± 0.0009 Å
• b: 8.6278 ± 0.0005 Å
• c: 22.7026 ± 0.0013 Å
• α: 90°
• β: 90.353 ± 0.003°
• γ: 90°
• Cell volume: 2749 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 8
• 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: 0.1037
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1031
• Weighted residual factors for all reflections included in the refinement: 0.124
• Goodness-of-fit parameter for all reflections included in the refinement: 0.98
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No