Information card for entry 7042672

Structure parameters

• Formula: C32 H30 Br2 N4 Pd Se
• Calculated formula: C32 H30 Br2 N4 Pd Se
• SMILES: C(c1ccccc1)N1c2ccccc2N2C1=[Pd]1(=C3N(c4c(cccc4)N3CC[Se]1CC2)Cc1ccccc1)Br.[Br-]
• Title of publication: Hg(II) and Pd(II) complexes with a new selenoether bridged biscarbene ligand: Efficient mono- and bis-arylation of methyl acrylate with a pincer biscarbene Pd(II) precatalyst
• Authors of publication: Dhiman, Rishu; Prashanth, Billa; Bawari, Deependra; Mandal, Ushnish; Verma, Aditya; Roychoudhury, Angshuman; Singh, Sanjay
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 30.8531 ± 0.0018 Å
• b: 10.9709 ± 0.0007 Å
• c: 17.1227 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5795.8 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0566
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.1018
• Weighted residual factors for all reflections included in the refinement: 0.1096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No