Information card for entry 4080631

Structure parameters

• Formula: C12 H14 Cl2 N2 Pd Se
• Calculated formula: C12 H14 Cl2 N2 Pd Se
• SMILES: c1ccccc1[Se]1CCN2C(N(C=C2)C)=[Pd]1(Cl)Cl
• Title of publication: Selenium-Containing N-Heterocyclic Carbenes and Their First Palladium(II) Complexes: Synthesis, Structure, and Pendent Alkyl Chain Length Dependent Catalytic Activity for Suzuki‒Miyaura Coupling
• Authors of publication: Sharma, Kamal Nayan; Joshi, Hemant; Sharma, Alpesh K.; Prakash, Om; Singh, Ajai K.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 8
• Pages of publication: 2443
• a: 13.668 ± 0.003 Å
• b: 8.0698 ± 0.0018 Å
• c: 14.591 ± 0.003 Å
• α: 90°
• β: 116.004 ± 0.004°
• γ: 90°
• Cell volume: 1446.4 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• 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: 0.0315
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0538
• Weighted residual factors for all reflections included in the refinement: 0.0549
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No