Information card for entry 1552765

Structure parameters

• Formula: C66 H55 B Cl2 F4 N O P2 Pd
• Calculated formula: C66 H54 B Cl2 F4 N O P2 Pd
• SMILES: [Pd]12([P](c3ccccc3)(c3ccccc3)c3c(c4c5c(cccc5)ccc4[P]1(c1ccccc1)c1ccccc1)c1c(cc3)cccc1)OC(c1ccccc1)([C@@H]([NH2]2)Cc1ccccc1)c1ccccc1.ClCCl.[B](F)(F)(F)[F-]
• Title of publication: Chiral Discrimination by A Binuclear Pd Complex Sensor using ³¹P{¹H} NMR.
• Authors of publication: Chen, Zhongxiang; Yang, Mingxue; Sun, Zhaofeng; Zhang, Xuebo; Xu, Jing; Bian, Guangling; Song, Ling
• Journal of publication: Analytical chemistry
• Year of publication: 2019
• a: 10.9362 ± 0.0004 Å
• b: 20.2513 ± 0.001 Å
• c: 27.0124 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5982.5 ± 0.5 ų
• Cell temperature: 100 ± 0.11 K
• Ambient diffraction temperature: 100 ± 0.11 K
• Number of distinct elements: 9
• 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: 0.1061
• Residual factor for significantly intense reflections: 0.1045
• Weighted residual factors for significantly intense reflections: 0.2019
• Weighted residual factors for all reflections included in the refinement: 0.203
• Goodness-of-fit parameter for all reflections included in the refinement: 1.141
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.3405 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No