Crystallography Open Database

Information card for entry 4131631

Preview

Coordinates	4131631.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	LC7
Formula	C36 H49 Cl F P Pd
Calculated formula	C36 H49 Cl F P Pd
SMILES	[Pd](c1ccc(F)cc1)(Cl)[P](C12CC3CC(C2)CC(C1)C3)(C12CC3CC(CC(C1)C3)C2)C12CC3CC(C1)CC(C2)C3
Title of publication	"Cationic" Suzuki-Miyaura Coupling with Acutely Base-Sensitive Boronic Acids.
Authors of publication	Chen, Liye; Sanchez, Daniel R.; Zhang, Bufan; Carrow, Brad P.
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	36
Pages of publication	12418 - 12421
a	10.0649 ± 0.0007 Å
b	17.7723 ± 0.0012 Å
c	17.206 ± 0.0012 Å
α	90°
β	98.0448 ± 0.0015°
γ	90°
Cell volume	3047.5 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0433
Residual factor for significantly intense reflections	0.0323
Weighted residual factors for significantly intense reflections	0.0815
Weighted residual factors for all reflections included in the refinement	0.0855
Goodness-of-fit parameter for all reflections included in the refinement	1.074
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
241807 (current)	2019-11-25	cif/ Adding structures of 4131631 via cif-deposit CGI script.	4131631.cif