Crystallography Open Database

Information card for entry 1552764

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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 <sup>31</sup>P{<sup>1</sup>H} 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 Å³
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 F_obs	No

Version history

Revision	Date	Message	Files
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1552764.cif
223427	2019-11-07	cif/ Adding structures of 1552764 via cif-deposit CGI script.	1552764.cif