Crystallography Open Database

Information card for entry 4113154

Preview

Coordinates	4113154.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C62 H65 Cl2 Fe2 N2 Ni O8 P3
Calculated formula	C62 H65 Cl2 Fe2 N2 Ni O8 P3
SMILES	[Ni]12([P]([c]34[Fe]56789%10%11([c]3([cH]6[cH]8[cH]4%10)[C@H]([P]1([C@H](C)[c]13[cH]4[Fe]68%10%12%13%141([c]3([P]2(c1ccccc1)c1ccccc1)[cH]6[cH]4%10)[cH]1[cH]%14[cH]%13[cH]%12[cH]81)C1CCCCC1)C)[cH]1[cH]5[cH]7[cH]9[cH]%111)(c1ccccc1)c1ccccc1)[N]#CC(=C)C.N#CC(=C)C.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
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	14.244 ± 0.007 Å
b	19.825 ± 0.01 Å
c	19.945 ± 0.01 Å
α	90°
β	90°
γ	90°
Cell volume	5632 ± 5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	8
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	0.0418
Residual factor for significantly intense reflections	0.0385
Weighted residual factors for significantly intense reflections	0.0926
Weighted residual factors for all reflections included in the refinement	0.0941
Goodness-of-fit parameter for all reflections included in the refinement	1.092
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.	4113154.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113154.cif
65575	2012-09-05	cif/ Adding structures of 4113154 via cif-deposit CGI script.	4113154.cif