Information card for entry 1515698

Structure parameters

• Common name: FAB 302
• Chemical name: Ru(II)-monoarene-thiosemicarbazide complex
• Formula: C28 H31 Cl2 N3 Ru S
• Calculated formula: C28 H31 Cl2 N3 Ru S
• SMILES: CCNC1=[S][Ru]23456([c]7([cH]6[cH]5[c]4([cH]3[cH]27)C(C)C)C)(Cl)[N](=Cc2c3ccccc3cc3ccccc23)N1.[Cl-]
• Title of publication: Synthesis and structure of [(η(6)-p-cymene)Ru(2-anthracen-9-ylmethylene-N-ethylhydrazinecarbothioamide)Cl]Cl; biological evaluation, topoisomerase II inhibition and reaction with DNA and human serum albumin.
• Authors of publication: Beckford, Floyd; Thessing, Jeffrey; Woods, Jason; Didion, Jacob; Gerasimchuk, Nikolay; Gonzalez-Sarrias, Antonio; Seeram, Navindra P.
• Journal of publication: Metallomics : integrated biometal science
• Year of publication: 2011
• Journal volume: 3
• Journal issue: 5
• Pages of publication: 491 - 502
• a: 10.9976 ± 0.0007 Å
• b: 11.9803 ± 0.0007 Å
• c: 12.8925 ± 0.0008 Å
• α: 82.679 ± 0.001°
• β: 79.518 ± 0.001°
• γ: 73.741 ± 0.001°
• Cell volume: 1598.22 ± 0.17 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0299
• Residual factor for significantly intense reflections: 0.0247
• Weighted residual factors for significantly intense reflections: 0.0638
• Weighted residual factors for all reflections included in the refinement: 0.0659
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No