Information card for entry 7707680

Structure parameters

• Chemical name: VL400
• Formula: C14 H23 Cl2 N4 P Pd
• Calculated formula: C14 H23 Cl2 N4 P Pd
• SMILES: [Pd](Cl)(Cl)([P]12CN3CCN(C2)CCN(C1)CC3)[n]1ccccc1
• Title of publication: Synthesis and catalytic activity of palladium complexes bearing <i>N</i>-heterocyclic carbenes (NHCs) and 1,4,7-triaza-9-phosphatricyclo[5.3.2.1]tridecane (CAP) ligands.
• Authors of publication: Scattolin, Thomas; Voloshkin, Vladislav A.; Martynova, Ekaterina; Vanden Broeck, Sofie M. P.; Beliš, Marek; Cazin, Catherine S. J.; Nolan, Steven P.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 27
• Pages of publication: 9491 - 9499
• a: 15.4158 ± 0.0003 Å
• b: 12.2045 ± 0.0002 Å
• c: 18.2376 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3431.26 ± 0.12 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0237
• Residual factor for significantly intense reflections: 0.0204
• Weighted residual factors for significantly intense reflections: 0.0499
• Weighted residual factors for all reflections included in the refinement: 0.0515
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No