Information card for entry 4328802

Structure parameters

• Formula: C41 H39 Cl4 I2 N2 P3 Pd
• Calculated formula: C41 H39 Cl4 I2 N2 P3 Pd
• SMILES: [Pd]12(I)(I)[P](c3ccccc3)(c3ccccc3)c3ccccc3N3[P]1(N(CC3)c1ccccc1[P]2(c1ccccc1)c1ccccc1)C.ClCCl.ClCCl
• Title of publication: N-Heterocyclic Phosphenium Ligands as Sterically and Electronically-Tunable Isolobal Analogues of Nitrosyls
• Authors of publication: Baofei Pan; Zhequan Xu; Mark W. Bezpalko; Bruce M. Foxman; Christine M. Thomas
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 4170 - 4179
• a: 14.3153 ± 0.0008 Å
• b: 14.7131 ± 0.0007 Å
• c: 20.2565 ± 0.0009 Å
• α: 90°
• β: 95.904 ± 0.002°
• γ: 90°
• Cell volume: 4243.8 ± 0.4 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 7
• 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: 0.0292
• Residual factor for significantly intense reflections: 0.0226
• Weighted residual factors for all reflections: 0.0631
• Weighted residual factors for significantly intense reflections: 0.0588
• Weighted residual factors for all reflections included in the refinement: 0.0631
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No