Information card for entry 7036803

Structure parameters

• Formula: C49 H39 N O2 P2 Pt
• Calculated formula: C49 H39 N O2 P2 Pt
• SMILES: C(#N)[Pt]12c3c(cccc3[C@@H](CC(=O)c3ccccc3)[P]2(c2ccccc2)c2ccccc2)[C@@H](CC(=O)c2ccccc2)[P]1(c1ccccc1)c1ccccc1
• 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: 9.4921 ± 0.0004 Å
• b: 9.4921 ± 0.0004 Å
• c: 43.0304 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3877 ± 0.3 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 6
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.0336
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0555
• Weighted residual factors for all reflections included in the refinement: 0.0564
• Goodness-of-fit parameter for all reflections included in the refinement: 1.18
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No