Information card for entry 4345325

Structure parameters

• Formula: C17.5 H25 Cl3 Cu2 N4 O5.5 S
• Calculated formula: C17.5 H25 Cl3 Cu2 N4 O5.5 S
• SMILES: [Cu]123([Cl][Cu]45(Cl)[O]1c1c(cc(cc1C=[N]2NC(SC)=[NH]3)C)C[N]5(CC(OC)=[O]4)CC(=O)OC)Cl.OC
• Title of publication: New Iminodiacetate-Thiosemicarbazone Hybrids and Their Copper(II) Complexes Are Potential Ribonucleotide Reductase R2 Inhibitors with High Antiproliferative Activity.
• Authors of publication: Zaltariov, Mirela F.; Hammerstad, Marta; Arabshahi, Homayon J.; Jovanović, Katarina; Richter, Klaus W.; Cazacu, Maria; Shova, Sergiu; Balan, Mihaela; Andersen, Niels H.; Radulović, Siniša; Reynisson, Jóhannes; Andersson, K. Kristoffer; Arion, Vladimir B.
• Journal of publication: Inorganic chemistry
• Year of publication: 2017
• Journal volume: 56
• Journal issue: 6
• Pages of publication: 3532 - 3549
• a: 9.1026 ± 0.0007 Å
• b: 21.4679 ± 0.0016 Å
• c: 24.8549 ± 0.0018 Å
• α: 90°
• β: 95.366 ± 0.003°
• γ: 90°
• Cell volume: 4835.7 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.053
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0823
• Weighted residual factors for all reflections included in the refinement: 0.088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No