Crystallography Open Database

Information card for entry 4516254

Preview

Coordinates	4516254.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Ox_5k
Formula	C47 H63 Br N O4 P Pd
Calculated formula	C47 H63 Br N O4 P Pd
SMILES	[Pd]1(Br)([P]2(c3c(OC)ccc(OC)c3[c]31c(cc(C(C)C)cc3C(C)C)C(C)C)C1(CCCCC1)CC1(OCCO1)CC12CCCCC1)c1ccc(C#N)cc1
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	13.126 ± 0.009 Å
b	11.472 ± 0.008 Å
c	28.93 ± 0.02 Å
α	90°
β	91.981 ± 0.01°
γ	90°
Cell volume	4354 ± 5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.113
Residual factor for significantly intense reflections	0.0553
Weighted residual factors for significantly intense reflections	0.103
Weighted residual factors for all reflections included in the refinement	0.1209
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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.	4516254.cif