Information card for entry 4079253

Structure parameters

• Formula: C21 H20 Br2 N4 Pd S
• Calculated formula: C21 H20 Br2 N4 Pd S
• SMILES: [Pd]1(Br)(Br)[S]=c2n(ccn2Cc2ccccc2)CN2C=1N(Cc1ccccc1)C=C2
• Title of publication: Silver and Palladium Complexes Containing Ditopic N-Heterocyclic Carbene‒Thione Ligands
• Authors of publication: Slivarichova, Miriam; Reading, Eamonn; Haddow, Mairi F.; Othman, Hafiizah; Owen, Gareth R.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 18
• Pages of publication: 6595
• a: 8.6869 ± 0.0004 Å
• b: 25.5179 ± 0.0013 Å
• c: 10.3296 ± 0.0005 Å
• α: 90°
• β: 96.97 ± 0.002°
• γ: 90°
• Cell volume: 2272.86 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0367
• Residual factor for significantly intense reflections: 0.0257
• Weighted residual factors for significantly intense reflections: 0.0514
• Weighted residual factors for all reflections included in the refinement: 0.0544
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No