Information card for entry 7017219

Structure parameters

• Formula: C31 H40 Br2 N4 O Pd2 S2
• Calculated formula: C31 H40 Br2 N4 O Pd2 S2
• SMILES: [Pd]12([S](CCN3C=4N(C=C3)c3c(cc(cc3C)C)C)[Pd]4(Br)[S]1CCN1C=2N(C=C1)c1c(cc(cc1C)C)C)Br.O=C(C)C
• Title of publication: Syntheses and characterizations of thiolato-functionalized N-heterocyclic carbene Pd(ii) complexes with normal and mesoionic binding modes.
• Authors of publication: Yuan, Dan; Huynh, Han Vinh
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 44
• Pages of publication: 11698 - 11703
• a: 17.718 ± 0.002 Å
• b: 12.449 ± 0.0018 Å
• c: 15.964 ± 0.002 Å
• α: 90°
• β: 103.858 ± 0.003°
• γ: 90°
• Cell volume: 3418.7 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0596
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1082
• Weighted residual factors for all reflections included in the refinement: 0.1159
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No