Information card for entry 4089708

Structure parameters

• Formula: C16 H18 I2 N4 O Pd
• Calculated formula: C16 H18 I2 N4 O Pd
• SMILES: C12N(C)C=CN1C(c1ccc(cc1)OC)N1C=CN(C1=[Pd]=2(I)I)C
• Title of publication: Chelating Bis-N-heterocyclic Carbene‒Palladium(II) Complexes for Oxidative Arene C‒H Functionalization
• Authors of publication: Desai, Sai Puneet; Mondal, Moumita; Choudhury, Joyanta
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 12
• Pages of publication: 2731
• a: 8.6882 ± 0.0007 Å
• b: 9.4594 ± 0.001 Å
• c: 14.0734 ± 0.0011 Å
• α: 84.785 ± 0.004°
• β: 74.798 ± 0.003°
• γ: 62.911 ± 0.002°
• Cell volume: 993.16 ± 0.15 ų
• Cell temperature: 131 ± 2 K
• Ambient diffraction temperature: 131 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0329
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for significantly intense reflections: 0.0575
• Weighted residual factors for all reflections included in the refinement: 0.0596
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No