Crystallography Open Database

Information card for entry 4118770

Preview

Coordinates	4118770.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C57 H53 N Ni O4 P2
Calculated formula	C57 H53 N Ni O4 P2
SMILES	c1(ccccc1)[P]1(c2ccccc2)c2ccccc2Oc2ccccc2[P](c2ccccc2)(c2ccccc2)[Ni]21[CH]1=[CH]2C(OCC)N(C(=O)OCC)c2ccccc12.Cc1ccccc1
Title of publication	Mechanistic Investigation of the Nickel-Catalyzed Suzuki Reaction of N,O-Acetals: Evidence for Boronic Acid Assisted Oxidative Addition and an Iminium Activation Pathway
Authors of publication	Kevin T. Sylvester; Kevin Wu; Abigail G. Doyle
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	16967 - 16970
a	10.765 ± 0.004 Å
b	42.779 ± 0.012 Å
c	11.074 ± 0.003 Å
α	90°
β	112.42 ± 0.009°
γ	90°
Cell volume	4714 ± 3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0544
Residual factor for significantly intense reflections	0.0474
Weighted residual factors for significantly intense reflections	0.1173
Weighted residual factors for all reflections included in the refinement	0.1208
Goodness-of-fit parameter for all reflections included in the refinement	1.124
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
178958 (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 4/11/87.	4118770.cif
76328	2013-03-17	cif/ Adding structures of 4118770 via cif-deposit CGI script.	4118770.cif