Information card for entry 7013143

Structure parameters

• Common name: endo-(Co(EtHON3S2amp)Cl)Cl(PF6).0.5H2O
• Formula: C12 H30 Cl2 Co F6 N3 O1.5 P S2
• Calculated formula: C12 H29 Cl2 Co F6 N3 O1.5 P S2
• SMILES: [Co]1234([S](CC[S]1CC(C[NH2]2)(C[NH2]4)C)CC(C[NH2]3)(C)CO)Cl.[Cl-].[P](F)(F)(F)(F)(F)[F-].O
• Title of publication: Embracing ligands. A synthetic strategy towards new nitrogen‒thioether multidentate ligands and characterization of the cobalt(III) complexes
• Authors of publication: Clint A. Sharrad; Stefan R. Lüthi; Lawrence R. Gahan
• Journal of publication: Dalton Trans.
• Year of publication: 2003
• Journal issue: 19
• Pages of publication: 3693 - 3703
• a: 30.357 ± 0.005 Å
• b: 6.908 ± 0.001 Å
• c: 21.547 ± 0.005 Å
• α: 90°
• β: 102.07 ± 0.02°
• γ: 90°
• Cell volume: 4418.6 ± 1.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 9
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1575
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for all reflections: 0.1378
• Weighted residual factors for significantly intense reflections: 0.1029
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No