Crystallography Open Database

Information card for entry 4122998

Preview

Coordinates	4122998.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H28 N3 Ni O2
Calculated formula	C23 H28 N3 Ni O2
SMILES	[Ni]12([n]3c(C4OC[C@@H]([N]1=4)C(C)C)cccc3C1=[N]2[C@H](CO1)C(C)C)c1ccccc1
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	10.45 ± 0.002 Å
b	11.491 ± 0.002 Å
c	18.143 ± 0.004 Å
α	90°
β	99.75 ± 0.03°
γ	90°
Cell volume	2147.2 ± 0.8 Å³
Cell temperature	100 K
Ambient diffraction temperature	100.15 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0446
Residual factor for significantly intense reflections	0.0401
Weighted residual factors for significantly intense reflections	0.1013
Weighted residual factors for all reflections included in the refinement	0.1031
Goodness-of-fit parameter for all reflections included in the refinement	1.007
Diffraction radiation wavelength	0.7293 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
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.	4122998.cif
127696	2014-11-21	cif/ Adding structures of 4122997, 4122998 via cif-deposit CGI script.	4122998.cif