Information card for entry 1514729

Structure parameters

• Formula: C15.5 H15 Cl3 N2 Pt S
• Calculated formula: C15.5 H15 Cl3 N2 Pt S
• SMILES: [Pt]1(Cl)(Cl)[S](c2ccccc2)CN2C=1N(C)c1ccccc21.ClCCl
• Title of publication: Heteroligated PtII Weak-Link Approach complexes using hemilabile N-heterocyclic carbene‒thioether and phosphino‒thioether ligands
• Authors of publication: Rosen, Mari S.; Stern, Charlotte L.; Mirkin, Chad A.
• Journal of publication: Chemical Science
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 11
• Pages of publication: 4193
• a: 9.6661 ± 0.0003 Å
• b: 13.0872 ± 0.0004 Å
• c: 15.6977 ± 0.0005 Å
• α: 111.029 ± 0.001°
• β: 90.575 ± 0.001°
• γ: 108.683 ± 0.001°
• Cell volume: 1738.24 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.02 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0384
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0966
• Weighted residual factors for all reflections included in the refinement: 0.0971
• Goodness-of-fit parameter for all reflections included in the refinement: 1.166
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No