Information card for entry 4079251

Structure parameters

• Common name: Complex_12
• Formula: C46 H46 Br2 N10 Pd S2
• Calculated formula: C46 H46 Br2 N10 Pd S2
• SMILES: [Pd]12([S]=C3N(Cc4ccccc4)C=CN3CN3C=2N(Cc2ccccc2)C=C3)[S]=C2N(Cc3ccccc3)C=CN2CN2C=1N(Cc1ccccc1)C=C2.[Br-].[Br-].N#CC.N#CC
• 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: 13.0646 ± 0.0011 Å
• b: 26.493 ± 0.002 Å
• c: 14.1483 ± 0.0012 Å
• α: 90°
• β: 109.983 ± 0.001°
• γ: 90°
• Cell volume: 4602.2 ± 0.7 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: 0.0296
• Weighted residual factors for significantly intense reflections: 0.072
• Weighted residual factors for all reflections included in the refinement: 0.0753
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No