Information card for entry 4084461

Structure parameters

• Formula: C41 H42 Cl3 N P2 Pt
• Calculated formula: C41 H42 Cl3 N P2 Pt
• SMILES: [Pt]12(c3ccc4ccccc4c3[C@@H](C)[N]1(C)C)[P](c1ccccc1)(c1ccccc1)CC[P]2(c1ccccc1)c1ccccc1.C(Cl)Cl.[Cl-]
• Title of publication: Stereoelectronic and Catalytic Properties of Chiral Cyclometalated Phospha-palladium and -platinum Complexes
• Authors of publication: Jia, Yu-Xiang; Li, Bin-Bin; Li, Yongxin; Pullarkat, Sumod A.; Xu, Kai; Hirao, Hajime; Leung, Pak-Hing
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 21
• Pages of publication: 6053
• a: 10.1395 ± 0.0009 Å
• b: 18.1137 ± 0.0015 Å
• c: 21.122 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3879.3 ± 0.6 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0884
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.0909
• Weighted residual factors for all reflections included in the refinement: 0.1006
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No