Crystallography Open Database

Information card for entry 4113156

Preview

Coordinates	4113156.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H57 Cl N2 P Pd
Calculated formula	C44 H57 Cl N2 P Pd
SMILES	Cl[Pd]1([N](C)(C)[C@H](C)c2c1ccc1ccccc21)[P](C[C@H](C#N)C)(C12CC3CC(C1)CC(C2)C3)C12CC3CC(C2)CC(C1)C3.c1ccccc1
Title of publication	Nickel(II)-Catalyzed Highly Enantioselective Hydrophosphination of Methacrylonitrile
Authors of publication	Aaron D. Sadow; Isabelle Haller; Luca Fadini; Antonio Togni
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	14704 - 14705
a	11.44 ± 0.002 Å
b	16.326 ± 0.003 Å
c	41.174 ± 0.008 Å
α	90°
β	90°
γ	90°
Cell volume	7690 ± 2 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1526
Residual factor for significantly intense reflections	0.09
Weighted residual factors for significantly intense reflections	0.1237
Weighted residual factors for all reflections included in the refinement	0.1431
Goodness-of-fit parameter for all reflections included in the refinement	0.983
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
178902 (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 4/11/31.	4113156.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113156.cif
89308	2013-10-20	smi/4 Adding SMILES of phosphane complexes	4113156.cif
65577	2012-09-05	cif/ Adding structures of 4113156 via cif-deposit CGI script.	4113156.cif