Information card for entry 4087942

Structure parameters

• Formula: C38 H31 Cl5 N2 P2 Pd
• Calculated formula: C38 H31 Cl5 N2 P2 Pd
• SMILES: c1(ccccc1)[P]1(c2ccccc2)c2ccccc2NC2=[Pd]1(Cl)[P](c1c(cccc1)N2)(c1ccccc1)c1ccccc1.C(Cl)(Cl)Cl.[Cl-]
• Title of publication: The Chemistry of ortho-(Diarylphosphino)aryl Isocyanides
• Authors of publication: Zhang, Lujun; Yu, Wenfei; Liu, Changchun; Xu, Youzhi; Duan, Zheng; Mathey, Francois
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 24
• Pages of publication: 5697
• a: 10.7584 ± 0.0002 Å
• b: 16.6336 ± 0.0003 Å
• c: 21.6767 ± 0.0003 Å
• α: 90°
• β: 103.161 ± 0.0018°
• γ: 90°
• Cell volume: 3777.18 ± 0.11 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291.15 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0622
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1333
• Weighted residual factors for all reflections included in the refinement: 0.1467
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No