Information card for entry 4087443

Structure parameters

• Formula: C42 H39 Cl Ni O8 P2
• Calculated formula: C42 H39 Cl Ni O8 P2
• SMILES: [Ni]12(c3c(cccc3[C@@H](C(C(=O)OC)C(=O)OC)[P]1(c1ccccc1)c1ccccc1)[C@@H](C(C(=O)OC)C(=O)OC)[P]2(c1ccccc1)c1ccccc1)Cl
• Title of publication: Versatile Syntheses of Optically Pure PCE Pincer Ligands: Facile Modifications of the Pendant Arms and Ligand Backbones
• Authors of publication: Yang, Xiang-Yuan; Tay, Wee Shan; Li, Yongxin; Pullarkat, Sumod A.; Leung, Pak-Hing
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 8
• Pages of publication: 1582
• a: 10.4056 ± 0.0004 Å
• b: 10.847 ± 0.0005 Å
• c: 35.2683 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3980.7 ± 0.3 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 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: 0.0595
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.0744
• Weighted residual factors for all reflections included in the refinement: 0.0819
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No