Crystallography Open Database

Information card for entry 1517302

Preview

Coordinates	1517302.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40.5 H43 Br2 O0.5 P2 Pd
Calculated formula	C45.5 H43 Br2 O0.5 P2 Pd
SMILES	[Pd]1(Br)(Br)[P](c2c(c3c(cc2)CCCC3)c2c([P]1(c1ccccc1)c1ccccc1)ccc1c2CCCC1)(c1ccccc1)c1ccccc1.O=C(C)C
Title of publication	Diastereo- and enantioselective reductive amination of cycloaliphatic ketones by preformed chiral palladium complexes
Authors of publication	Cabrera, Armando; Sharma, Pankaj; Pérez-Flores, F. Javier; Velasco, Luis; Arias, J. Luis; Rubio-Pérez, Laura
Journal of publication	Catalysis Science & Technology
Year of publication	2014
Journal volume	4
Journal issue	8
Pages of publication	2626
a	12.1698 ± 0.0011 Å
b	12.3293 ± 0.0012 Å
c	26.72 ± 0.003 Å
α	90°
β	98.314 ± 0.002°
γ	90°
Cell volume	3967.1 ± 0.7 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0695
Residual factor for significantly intense reflections	0.0452
Weighted residual factors for significantly intense reflections	0.0866
Weighted residual factors for all reflections included in the refinement	0.0953
Goodness-of-fit parameter for all reflections included in the refinement	0.982
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1517302.cif
137402	2015-05-27	cif/1 Fixing Z values and formulae	1517302.cif
121421	2014-08-06	cif/ Adding structures of 1517301, 1517302, 1517303 via cif-deposit CGI script.	1517302.cif