Information card for entry 7036802

Structure parameters

• Formula: C48 H39 Cl O2 P2 Pt
• Calculated formula: C48 H39 Cl O2 P2 Pt
• SMILES: [Pt]12(c3c(cccc3[C@@H](CC(=O)c3ccccc3)[P]1(c1ccccc1)c1ccccc1)[C@@H](CC(=O)c1ccccc1)[P]2(c1ccccc1)c1ccccc1)Cl
• Title of publication: Computational and carbon-13 NMR studies of Pt-C bonds in P-C-P pincer complexes.
• Authors of publication: Jia, Yu-Xiang; Yang, Xiang-Yuan; Tay, Wee Shan; Li, Yongxin; Pullarkat, Sumod A.; Xu, Kai; Hirao, Hajime; Leung, Pak-Hing
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 5
• Pages of publication: 2095 - 2101
• a: 11.7981 ± 0.001 Å
• b: 26.54 ± 0.002 Å
• c: 12.7246 ± 0.0011 Å
• α: 90°
• β: 96.6405 ± 0.0012°
• γ: 90°
• Cell volume: 3957.6 ± 0.6 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1014
• Residual factor for significantly intense reflections: 0.0701
• Weighted residual factors for significantly intense reflections: 0.1416
• Weighted residual factors for all reflections included in the refinement: 0.154
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No