Information card for entry 1552764

Structure parameters

• Formula: C58 H57 B2 F8 N3 O P2 Pd
• Calculated formula: C58 H57 B2 F8 N3 O P2 Pd
• SMILES: [B](F)(F)(F)[F-].C(C)[NH+](CC)CC.c1cccc([P]2([Pd]3([P](c4ccc5c(c4c4c6ccccc6ccc24)cccc5)(c2ccccc2)c2ccccc2)NC(=O)[C@@H]([NH2]3)c2ccccc2)c2ccccc2)c1.[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: 10.649 ± 0.004 Å
• b: 14.86 ± 0.007 Å
• c: 32.973 ± 0.012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5218 ± 4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 99.96 K
• Number of distinct elements: 8
• 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: 0.0513
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.0769
• Weighted residual factors for all reflections included in the refinement: 0.0815
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No