Information card for entry 4089687

Structure parameters

• Chemical name: Chlorido(methyl Chlorido(methyl 4-oxido-2-n-propyl-2H-1,2-benzothiazine-3-carboxylate 1,1-dioxide)(6-p-cymene)ruthenium(II)
• Formula: C23 H28 Cl N O5 Ru S
• Calculated formula: C23 H28 Cl N O5 Ru S
• SMILES: [Ru]123456(Cl)([O]=C(C7N(S(=O)(=O)c8ccccc8C=7O1)CCC)OC)[c]1([cH]6[cH]5[c]4([cH]3[cH]21)C(C)C)C
• Title of publication: Anticancer Ruthenium(η6-p-cymene) Complexes of Nonsteroidal Anti-inflammatory Drug Derivatives
• Authors of publication: Aman, Farhana; Hanif, Muhammad; Siddiqui, Waseeq Ahmad; Ashraf, Adnan; Filak, Lukas K.; Reynisson, Jóhannes; Söhnel, Tilo; Jamieson, Stephen M. F.; Hartinger, Christian G.
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 19
• Pages of publication: 5546
• a: 8.2286 ± 0.0003 Å
• b: 14.3712 ± 0.0004 Å
• c: 19.2286 ± 0.0006 Å
• α: 90°
• β: 98.372 ± 0.002°
• γ: 90°
• Cell volume: 2249.64 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.037
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0702
• Weighted residual factors for all reflections included in the refinement: 0.0721
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No