Crystallography Open Database

Information card for entry 4516257

Preview

Coordinates	4516257.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Cpx_5j
Formula	C51 H75 F3 N O6 P Pd S
Calculated formula	C51 H75 F3 N O6 P Pd S
SMILES	[Pd]1([P]2(c3c(OC)cccc3[c]31c(cc(cc3C(C)C)C(C)C)C(C)C)C1(CCCCC1)CC1(OCCO1)CC12CCCCC1)([NH2]CCCC)c1ccc(C)cc1.S(=O)(=O)([O-])C(F)(F)F
Title of publication	Pd-Catalyzed Cross-Coupling Reactions Promoted by Biaryl Phosphorinane Ligands
Authors of publication	Laffoon, Summer D.; Chan, Vincent S.; Fickes, Michael G.; Kotecki, Brian; Ickes, Andrew R.; Henle, Jeremy; Napolitano, José G.; Franczyk, Thaddeus S.; Dunn, Travis B.; Barnes, David M.; Haight, Anthony R.; Henry, Rodger F.; Shekhar, Shashank
Journal of publication	ACS Catalysis
Year of publication	2019
Pages of publication	11691
a	15.0843 ± 0.0004 Å
b	17.9837 ± 0.0005 Å
c	19.7605 ± 0.0005 Å
α	90°
β	108.121 ± 0.001°
γ	90°
Cell volume	5094.6 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0733
Residual factor for significantly intense reflections	0.0503
Weighted residual factors for significantly intense reflections	0.1275
Weighted residual factors for all reflections included in the refinement	0.142
Goodness-of-fit parameter for all reflections included in the refinement	0.997
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
231131 (current)	2019-11-22	cif/ Adding structures of 4516241, 4516242, 4516243, 4516244, 4516245, 4516246, 4516247, 4516248, 4516249, 4516250, 4516251, 4516252, 4516253, 4516254, 4516255, 4516256, 4516257 via cif-deposit CGI script.	4516257.cif