Information card for entry 7035758

Structure parameters

• Chemical name: KmTB
• Formula: C20 H26 N4 S2
• Calculated formula: C20 H26 N4 S2
• Title of publication: Synthesis, characterization, photophysical properties, and catalytic activity of an SCS bis(N-heterocyclic thione) (SCS-NHT) Pd pincer complex.
• Authors of publication: Tyson, Ginger E.; Tokmic, Kenan; Oian, Casey S.; Rabinovich, Daniel; Valle, Henry U.; Hollis, T. Keith; Kelly, John T.; Cuellar, Kristina A.; McNamara, Louis E.; Hammer, Nathan I.; Webster, Charles Edwin; Oliver, Allen G.; Zhang, Min
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 32
• Pages of publication: 14475 - 14482
• a: 22.212 ± 0.002 Å
• b: 6.9974 ± 0.0006 Å
• c: 26.698 ± 0.002 Å
• α: 90°
• β: 92.585 ± 0.002°
• γ: 90°
• Cell volume: 4145.3 ± 0.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0601
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0837
• Weighted residual factors for all reflections included in the refinement: 0.0946
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No