Information card for entry 4516113

Structure parameters

• Formula: C34 H28 Br2 Cl N3 Pd
• Calculated formula: C34 H28 Br2 Cl N3 Pd
• SMILES: [Pd](Br)(Br)([n]1cc(Cl)ccc1)=C1N(c2c(cc(cc2C)C)C)C=CN1Cc1c2c3c4c(cc2)cccc4ccc3cc1
• Title of publication: Stabilization of Nanoparticles Produced by Hydrogenation of Palladium-N-Heterocyclic Carbene Complexes on the Surface of Graphene and Implications in Catalysis.
• Authors of publication: Mollar-Cuni, Andrés; Ventura-Espinosa, David; Martín, Santiago; Mayoral, Álvaro; Borja, Pilar; Mata, Jose A.
• Journal of publication: ACS omega
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 11
• Pages of publication: 15217 - 15228
• a: 9.14864 ± 0.00016 Å
• b: 11.5032 ± 0.0002 Å
• c: 15.6073 ± 0.0003 Å
• α: 72.6495 ± 0.0016°
• β: 81.6726 ± 0.0015°
• γ: 72.6336 ± 0.0016°
• Cell volume: 1493.48 ± 0.05 ų
• Cell temperature: 200 ± 0.14 K
• Ambient diffraction temperature: 200 ± 0.14 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: 0.0335
• Residual factor for significantly intense reflections: 0.0268
• Weighted residual factors for significantly intense reflections: 0.0654
• Weighted residual factors for all reflections included in the refinement: 0.07
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No