Crystallography Open Database

Information card for entry 4516247

Preview

Coordinates	4516247.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H57 O3 P
Calculated formula	C39 H57 O3 P
SMILES	P1(c2c(OC)cccc2c2c(C(C)C)cc(C(C)C)cc2C(C)C)C2(CCCCC2)CC2(OCCO2)CC21CCCCC2
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	28.119 ± 0.007 Å
b	13.086 ± 0.003 Å
c	9.328 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	3432.4 ± 1.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0317
Residual factor for significantly intense reflections	0.0295
Weighted residual factors for significantly intense reflections	0.0771
Weighted residual factors for all reflections included in the refinement	0.0783
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
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.	4516247.cif