Information card for entry 4341621

Structure parameters

• Formula: C30 H46 N10 Ni2 O8 S2
• Calculated formula: C30 H46 N10 Ni2 O8 S2
• SMILES: c12cccc3C=[N]4N=C(N)[S]5[Ni]64([n]23)([N]2(C1)CCC[C@@H]2C(=O)O6)[S]1C(=N[N]2=Cc3cccc4C[N]67CCC[C@@H]6C(=O)O[Ni]5127[n]34)N.CO.CO.CO.CO
• Title of publication: Effects of Terminal Dimethylation and Metal Coordination of Proline-2-formylpyridine Thiosemicarbazone Hybrids on Lipophilicity, Antiproliferative Activity, and hR2 RNR Inhibition.
• Authors of publication: Bacher, Felix; Dömötör, Orsolya; Kaltenbrunner, Maria; Mojović, Miloš; Popović-Bijelić, Ana; Gräslund, Astrid; Ozarowski, Andrew; Filipovic, Lana; Radulović, Sinisa; Enyedy, Eva A.; Arion, Vladimir B.
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Pages of publication: 141112160101001
• a: 13.2489 ± 0.0004 Å
• b: 15.2821 ± 0.0005 Å
• c: 17.9458 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3633.5 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0402
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0637
• Weighted residual factors for all reflections included in the refinement: 0.0661
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No