Crystallography Open Database

Information card for entry 4117327

Preview

Coordinates	4117327.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H36 Cl2 N2 O4 Pd2
Calculated formula	C41 H36 Cl2 N2 O4 Pd2
SMILES	[Pd]12([O]=C(C)O[Pd]3([O]=C(O1)C)[n]1ccccc1[C@@H](c1c3cccc1)c1ccccc1)[n]1ccccc1[C@H](c1c2cccc1)c1ccccc1.C(Cl)Cl
Title of publication	Key Mechanistic Features of Enantioselective C-H Bond Activation Reactions Catalyzed by [(Chiral Mono-N-Protected Amino Acid)-Pd(II)] Complexes
Authors of publication	Djamaladdin G. Musaev; Alexey Kaledin; Bing-Feng Shi; Jin-Quan Yu
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	1690 - 1698
a	47.632 ± 0.01 Å
b	11.154 ± 0.002 Å
c	14.125 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	7504 ± 3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
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	0.0878
Residual factor for significantly intense reflections	0.0646
Weighted residual factors for significantly intense reflections	0.1514
Weighted residual factors for all reflections included in the refinement	0.166
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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
178944 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/73.	4117327.cif
74403	2013-02-27	cif/ Adding structures of 4117327 via cif-deposit CGI script.	4117327.cif