Information card for entry 7708986

Structure parameters

• Formula: C18 H26 Br2 N4 Pd
• Calculated formula: C18 H26 Br2 N4 Pd
• SMILES: [Pd](Br)(Br)(=C1N(c2ccccc2N1C(C)C)C(C)C)=C1N(C)C=CN1C
• Title of publication: Mixed NHC–thiolato complexes of palladium: understanding the formation of di-versus mononuclear complexes
• Authors of publication: Huynh, Han Vinh; Ong, Hong Lee; Ghatak, Kausani
• Journal of publication: Dalton Transactions
• Year of publication: 2021
• a: 9.0107 ± 0.0006 Å
• b: 16.9043 ± 0.0011 Å
• c: 29.042 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4423.7 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0957
• Residual factor for significantly intense reflections: 0.0775
• Weighted residual factors for significantly intense reflections: 0.2051
• Weighted residual factors for all reflections included in the refinement: 0.2204
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No