Crystallography Open Database

Information card for entry 4117328

Preview

Coordinates	4117328.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	3-43
Formula	C36 H28 Cl2 N2 Pd2
Calculated formula	C36 H28 Cl2 N2 Pd2
SMILES	c12ccccc1[C@H](c1ccccc1)c1[n](cccc1)[Pd]12[Cl][Pd]2(c3ccccc3[C@@H](c3ccccc3)c3[n]2cccc3)[Cl]1
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	9.5821 ± 0.0005 Å
b	8.8103 ± 0.0006 Å
c	19.6995 ± 0.0011 Å
α	90°
β	91.119 ± 0.004°
γ	90°
Cell volume	1662.74 ± 0.17 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0405
Residual factor for significantly intense reflections	0.0332
Weighted residual factors for significantly intense reflections	0.082
Weighted residual factors for all reflections included in the refinement	0.085
Goodness-of-fit parameter for all reflections included in the refinement	0.994
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
204147 (current)	2017-12-11	cif/ Correcting the '_space_group.centring_type' data item enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5887.	4117328.cif
178944	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.	4117328.cif
74404	2013-02-27	cif/ Adding structures of 4117328 via cif-deposit CGI script.	4117328.cif