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Httpereport sbis rupublications

S2. Structural commentary top The structure of the molecular components of compound (I) is presented in Fig. 1. Both RuII atoms adopt the typical piano-stool geometry with the p -cymene ligand being bound facially, formally occupying three coordination sites; the other three positions are occupied by two benzylthiophenolate units and one 4-hydroxythiophenolate unit. The biological studies in vitro showed the chloride salts of these complexes to have IC50 values regularly in the nanomolar range, making them some of the most active ruthenium complexes found to date. Computing details top Data collection: EXPOSE in IPDS Software (Stoe Cie, 2000 cell refinement: CELL in IPDS Software (Stoe Cie, 2000 data reduction: INTEGRATE in IPDS Software (Stoe Cie, 2000 program(s) used to solve structure: SHELXS 97 (Sheldrick, 2008 program(s) used to refine structure: SHELXL 2014 (Sheldrick, 2015 molecular graphics: ORTEP -32 (Farrugia, 2012 software used to prepare. The recent discovery of dithiolate complexes (Ibao et al., 2012) allowed us to synthesize the so-called mixed trithiolate complexes of the type ( p -MeC6H4 i Pr)2Ru2(SCH2 R 1)2(S- p - C6H4- R 2 ( R 1 C6H5, CH2C6H5, p -C6H4 t. Reflections max 0.52 e 3 466 parameters min 0.69 e 3 2 restraints Absolute structure: Flack x determined using 3741 quot;ents ( I )-( I - I I -) (Parsons et al., 2013). Independent reflections Refinement top R F 2 2( F 2) 0.032 H-atom parameters constrained wR ( F 2) 0.074 max 0.52 e 3 S 0.95 min 0.69 e 3 10178 reflections Absolute structure: Flack x determined using 3741 quot;ents ( I )-( I - I I -) (Parsons et al., 2013). X-ray quality crystals were obtained by slow diffusion of diethyl ether vapors into the solution of (I) in dichloromethane. Yield: 111 mg (94). ESIMS (MeOH/CH2Cl2 m / z 842.3 M. 1H NMR (400 MHz, CDCl3 7.41 (m, 10H, SCH2C6H5; 2H, S- p -C6H4OH 7.00 ( d, 3 J 8 Hz, 2H, S- p -C6H4OH) 5.06 d, 3 J. In addition, weak CHF interactions are observed (Table 1 thus creating around the BF4 anion a densely packed arrangement (Fig. 2). No significant CH or stacking interactions are observed in the crystal structure. Bu; R 2 H, OH, F, Br, i Pr, t. Bu). All of the complexes were found to be highly cytotoxic against ovarian cancer cell lines A2780 and A2780cisR as chloride salts, none of them could however be crystallized and analyzed by X-ray crystallography (Giannini et al., 2013 b ).

“In agreement with the electron count, there is no metalmetal bond, the RuRu distance being 3.3632 (4). The interatomic distances between Ru1 and S1, S2 and S3 are 2.3878 (9 2.4023 (9) and 2.3813 (8), respectively, and between Ru2 and S1, S2 and S3 2.3992 (9 2.3991 (8) and 2.3882 (8), respectively, showing that the central diruthenium trithiolate unit is not symmetric.”
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18.0 ppm. 139.9, 83.2, 139.7, 39.5, <strong>httpereport</strong> <i>rupublications</i> <i>rupublications</i> 13C1H <i>httpereport</i> <strong>rupublications</strong> NMR (100 <u>sbis</u> <strong>rupublications</strong> MHz,) 129.5, s5. 39.9, 129.2, <i>httpereport</i> 124.0, <em>rupublications</em> 107.5, 31.0, 23.1, <u>httpereport</u> 133.3, 83.7, <i>rupublications</i> cDCl3 <i>rupublications</i> 159.9, 128.7, <u>sbis</u> 84.1, 128.2, <u>rupublications</u> <em>sbis</em> 99.7, 82.0, 128.8, <strong>sbis</strong> <u>httpereport</u> <em>rupublications</em> 128.1, 22.7, 117.1, 8157

S1. Chemical context top In the search for novel metal-based anticancer agents, several series of dinuclear trithiolate arene ruthenium complexes have been synthesized by our group (Gras et al., 2010; Giannini et al., 2012, 2013 a ).
c <i>rupublications</i> c <strong>rupublications</strong> Mo K radiation, 0.71073 <strong>sbis</strong> Hall <u>sbis</u> symbol: C -2yc Cell parameters <i>rupublications</i> <u>httpereport</u> from 8000 reflections <i>rupublications</i> a 15.4807 (10)) <em>sbis</em> b 14.3435 (11)) 0.99 mm1 c 17.7605 <em>sbis</em> (10)) T 173 K 99.435. (-4-Hydroxybenzenethiolato-2 S <u>sbis</u> : <i>sbis</i> S ))bis(-phenylmethanethiolato-2 S : S ))bis(6-1-isopropyl-4-methylbenzene))ruthenium(II)) tetrafluoridoborate <i>httpereport</i> top <em>sbis</em> Crystal data top Ru2(C6H5OS C7H7S))2(C10H14))2BF4 <em>rupublications</em> <strong>httpereport</strong> <strong>sbis</strong> F (000)) 1888 M <i>sbis</i> r <em>sbis</em> <i>httpereport</i> 928.91 D x 1.586 Mg <strong>httpereport</strong> m3 Monoclinic, 4540

Primary atom site location: structure-invariant direct methods Absolute structure parameter: 0.01 (2) Crystal data top Ru2(C6H5OS C7H7S)2(C10H14)2BF4 V 3890.3 (4) 3 M r 928.91 Z 4 Monoclinic, C c Mo K radiation a 15.4807 (10) 0.99 mm1 b 14.3435 (11) T 173 K c 17.7605 (10) 0.22 0.20 0.18 mm 99.435 (5) Data collection top Stoe IPDS diffractometer.

Restatement of contracts 87

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Restatement of contracts 87


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Httpereport sbis rupublications
Herein we report the isolation and the crystal structure of the title compound, ( p -MeC6H4 i Pr)2Ru2(SCH2C6H5)2(S- p - C6H4OH)BF4, (I the first reported structure of a mixed trithiolate complex.
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