Information card for entry 7133289

Structure parameters

• Formula: C28 H33 Br4 Cl2 N6 O0.5 Pd2
• Calculated formula: C28 H33 Br4 Cl2 N6 O0.5 Pd2
• SMILES: C1(N(c2cc(ccc2N1CC)N1C=CN(C1=[Pd]([n]1cc(ccc1)Cl)(Br)Br)CC)CC)=[Pd]([n]1cc(ccc1)Cl)(Br)Br.C(C)O
• Title of publication: Cooperativity between metal centers in homobimetallic Pd^II-NHC complexes: catalytic potential towards hydrodefluorination.
• Authors of publication: Kumar, Shashi; Singh, Dushyant; Rit, Arnab
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 60
• Pages of publication: 7761 - 7764
• a: 29.2 ± 0.002 Å
• b: 8.5804 ± 0.0006 Å
• c: 28.6903 ± 0.0018 Å
• α: 90°
• β: 93.068 ± 0.003°
• γ: 90°
• Cell volume: 7178 ± 0.8 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0426
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0914
• Weighted residual factors for all reflections included in the refinement: 0.0972
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No