Crystallography Open Database

Information card for entry 4122997

Preview

Coordinates	4122997.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C67 H52 B F24 N3 Ni O2
Calculated formula	C67 H52 B F24 N3 Ni O2
Title of publication	Nickel-Catalyzed Negishi Arylations of Propargylic Bromides: A Mechanistic Investigation.
Authors of publication	Schley, Nathan D.; Fu, Gregory C.
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Pages of publication	141117163347008
a	13.0108 ± 0.0013 Å
b	13.0547 ± 0.0013 Å
c	37.484 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	6366.7 ± 1.1 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	7
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	0.0568
Residual factor for significantly intense reflections	0.04
Weighted residual factors for significantly intense reflections	0.0777
Weighted residual factors for all reflections included in the refinement	0.0848
Goodness-of-fit parameter for all reflections included in the refinement	1.026
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179031 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/29.	4122997.cif
127696	2014-11-21	cif/ Adding structures of 4122997, 4122998 via cif-deposit CGI script.	4122997.cif