Information card for entry 4121137

Structure parameters

• Formula: C31 H26 Cl N3 O2 Pd S
• Calculated formula: C31 H26 Cl N3 O2 Pd S
• 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: 13.5864 ± 0.0004 Å
• b: 16.0764 ± 0.0004 Å
• c: 12.5172 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2734.01 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0542
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.112
• Weighted residual factors for all reflections included in the refinement: 0.1225
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No