Crystallography Open Database

Information card for entry 4516244

Preview

Structure parameters

Common name	L_8
Formula	C32 H49 P
Calculated formula	C32 H49 P
SMILES	P1(c2c(cccc2)c2c(C(C)C)cc(C(C)C)cc2C(C)C)C(C)(C)CCCCCC1(C)C
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	8.6727 ± 0.0018 Å
b	14.184 ± 0.003 Å
c	23.006 ± 0.005 Å
α	90°
β	92.223 ± 0.003°
γ	90°
Cell volume	2827.9 ± 1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
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	0.128
Residual factor for significantly intense reflections	0.0568
Weighted residual factors for significantly intense reflections	0.1311
Weighted residual factors for all reflections included in the refinement	0.168
Goodness-of-fit parameter for all reflections included in the refinement	0.889
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301843 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure.	4516244.cif
231131	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.	4516244.cif