Information card for entry 4516856

Structure parameters

• Formula: C23 H24 I2 N4 O2 Pd
• Calculated formula: C23 H24 I2 N4 O2 Pd
• SMILES: [Pd]1(I)(I)=C2N(C=CN2CCOc2ccccc2)CN2C=1N(C=C2)CCOc1ccccc1
• Title of publication: From Imidazole toward Imidazolium Salts and N-Heterocyclic Carbene Ligands: Electronic and Geometrical Redistribution.
• Authors of publication: Vellé, Alba; Cebollada, Andrea; Macías, Ramón; Iglesias, Manuel; Gil-Moles, María; Sanz Miguel, Pablo J.
• Journal of publication: ACS omega
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 4
• Pages of publication: 1392 - 1399
• a: 9.9925 ± 0.0006 Å
• b: 17.2375 ± 0.001 Å
• c: 14.6398 ± 0.0008 Å
• α: 90°
• β: 94.895 ± 0.001°
• γ: 90°
• Cell volume: 2512.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0398
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.093
• Weighted residual factors for all reflections included in the refinement: 0.1001
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No