Information card for entry 4121135

Structure parameters

• Formula: C23 H20 N4 O4 Pd
• Calculated formula: C23 H20 N4 O4 Pd
• SMILES: [Pd]12([n]3c(C(=O)N1c1ccc(OC)cc1)cccc3C(=O)N2c1ccc(OC)cc1)[N]#CC
• Title of publication: Chemical Mustard Containment Using Simple Palladium Pincer Complexes: The Influence of Molecular Walls
• Authors of publication: Qi-Qiang Wang; Rowshan Ara Begum; Victor W. Day; Kristin Bowman-James
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 17193 - 17199
• a: 20.9568 ± 0.0012 Å
• b: 17.9591 ± 0.001 Å
• c: 14.4943 ± 0.0008 Å
• α: 90°
• β: 130.928 ± 0.001°
• γ: 90°
• Cell volume: 4121.5 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0329
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0962
• Weighted residual factors for all reflections included in the refinement: 0.0962
• Goodness-of-fit parameter for all reflections included in the refinement: 1.233
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No