Crystallography Open Database

Information card for entry 4112517

Preview

Coordinates	4112517.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H40 F12 Fe N O P Pd
Calculated formula	C41 H40 F12 Fe N O P Pd
SMILES	[Pd]([P]([c]12[cH]3[Fe]4567891([cH]3[cH]4[cH]25)[cH]1[cH]9[cH]8[cH]7[cH]61)(C(C)(C)C)C(C)(C)C)(N(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1ccc(OC)cc1
Title of publication	Synthesis, Structure, and Reductive Elimination Chemistry of Three-Coordinate Arylpalladium Amido Complexes
Authors of publication	Makoto Yamashita; John F. Hartwig
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	5344 - 5345
a	10.251 ± 0.002 Å
b	19.822 ± 0.004 Å
c	20.2 ± 0.004 Å
α	90°
β	94.75 ± 0.03°
γ	90°
Cell volume	4090.4 ± 1.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	8
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	0.0883
Residual factor for significantly intense reflections	0.0434
Weighted residual factors for significantly intense reflections	0.0962
Weighted residual factors for all reflections included in the refinement	0.1094
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
178896 (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 4/11/25.	4112517.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4112517.cif
64909	2012-08-30	cif/ Adding structures of 4112517 via cif-deposit CGI script.	4112517.cif