Information card for entry 4347212

Structure parameters

• Formula: C4 H12 Cl3 Co N S
• Calculated formula: C4 H12 Cl3 Co N S
• SMILES: [Co](Cl)(Cl)(Cl)[S](CCC[NH3+])C
• Title of publication: Zwitterionic Cobalt Complexes with Bis(diphenylphosphino)(N-thioether)amine Assembling Ligands: Structural, EPR, Magnetic, and Computational Studies.
• Authors of publication: Fliedel, Christophe; Rosa, Vitor; Vileno, Bertrand; Parizel, Nathalie; Choua, Sylvie; Gourlaouen, Christophe; Rosa, Patrick; Turek, Philippe; Braunstein, Pierre
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 9
• Pages of publication: 4183 - 4198
• a: 10.5383 ± 0.0004 Å
• b: 11.1199 ± 0.0005 Å
• c: 18.1015 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2121.22 ± 0.16 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0604
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0687
• Weighted residual factors for all reflections included in the refinement: 0.0746
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No