Crystallography Open Database

Information card for entry 4516255

Preview

Coordinates	4516255.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Cpx_5c
Formula	C53 H77 F3 N O7 P Pd S
Calculated formula	C53 H77 F3 N O7 P Pd S
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	12.4741 ± 0.0004 Å
b	16.7555 ± 0.0006 Å
c	14.1454 ± 0.0005 Å
α	90°
β	115.68 ± 0.002°
γ	90°
Cell volume	2664.51 ± 0.17 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0501
Residual factor for significantly intense reflections	0.0484
Weighted residual factors for significantly intense reflections	0.1353
Weighted residual factors for all reflections included in the refinement	0.1376
Goodness-of-fit parameter for all reflections included in the refinement	1.109
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
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.	4516255.cif