Crystallography Open Database

Information card for entry 4130939

Preview

Coordinates	4130939.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H17 Br0.5 N P0.5 Pd0.5
Calculated formula	C25 H17 Br0.5 N P0.5 Pd0.5
SMILES	[Pd]1([P](c2ccccc2)(c2ccccc2)c2c(c3[n]1ccc1ccccc31)c1c(cccc1)cc2)(c1ccc2c(cccc2)c1c1nccc2c1cccc2)Br
Title of publication	Synthesis of IAN-type N,N-Ligands via Dynamic Kinetic Asymmetric Buchwald-Hartwig Amination.
Authors of publication	Ramírez-López, Pedro; Ros, Abel; Romero-Arenas, Antonio; Iglesias-Sigüenza, Javier; Fernández, Rosario; Lassaletta, José M
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	37
Pages of publication	12053 - 12056
a	11.1433 ± 0.0004 Å
b	11.3328 ± 0.0004 Å
c	20.944 ± 0.0007 Å
α	85.41 ± 0.002°
β	76.594 ± 0.002°
γ	63.661 ± 0.002°
Cell volume	2304.95 ± 0.15 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0729
Residual factor for significantly intense reflections	0.0656
Weighted residual factors for significantly intense reflections	0.1747
Weighted residual factors for all reflections included in the refinement	0.179
Goodness-of-fit parameter for all reflections included in the refinement	1.257
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
241271 (current)	2019-11-25	cif/ Adding structures of 4130939 via cif-deposit CGI script.	4130939.cif