Information card for entry 7705745

Structure parameters

• Common name: bi[s(acetonitrile)bis[diphenylphosphanyl)2-benzyl]trichlorodiruthenium tetrafluo
• Chemical name: bis(acetonitrile)bis[N,N-bis(diphenylphosphanyl)2-benzyl-k2 P,P] trichlorodiruthenium tetrafluoroborate
• Formula: C66 H60 B Cl3 F4 N4 P4 Ru2
• Calculated formula: C66 H60 B Cl3 F4 N4 P4 Ru2
• SMILES: [Ru]123([Cl][Ru]4([Cl]1)([Cl]2)([P](N(Cc1ccccc1)[P]4(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[N]#CC)([P](N(Cc1ccccc1)[P]3(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[N]#CC.[B](F)(F)(F)[F-]
• Title of publication: Electrochemical, mechanistic, and DFT studies of amine derived diphosphines containing Ru(II)-cymene complexes with potent <i>in vitro</i> cytotoxic activity against HeLa and triple-negative breast cancer cells MDA-MB-231.
• Authors of publication: da Silva, Juliana P.; Fuganti, Otávio; Kramer, M. Gabriela; Facchin, Gianella; Aquino, Lucas E. N.; Ellena, Javier; Back, Davi F.; Gondim, Ana C. S.; Sousa, Eduardo H. S.; Lopes, Luiz G. F.; Machado, Silvane; Guimarães, Ivelise D L; Wohnrath, Karen; de Araujo, Márcio P
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 45
• Pages of publication: 16498 - 16514
• a: 10.8878 ± 0.0005 Å
• b: 19.191 ± 0.0009 Å
• c: 31.0546 ± 0.0013 Å
• α: 90°
• β: 98.354 ± 0.002°
• γ: 90°
• Cell volume: 6419.9 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 8
• 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: 0.1663
• Residual factor for significantly intense reflections: 0.0665
• Weighted residual factors for significantly intense reflections: 0.1038
• Weighted residual factors for all reflections included in the refinement: 0.1165
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No