Crystallography Open Database

Information card for entry 4121687

Preview

Coordinates	4121687.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H49 F N4 Ni O
Calculated formula	C33 H49 F N4 Ni O
SMILES	[Ni]1([n]2c3cccc2CN(Cc2[n]1c(ccc2)CN(C3)C(C)(C)C)C(C)(C)C)(C)c1ccc(F)cc1.O(CC)CC
Title of publication	Organometallic Nickel(III) Complexes Relevant to Cross-Coupling and Carbon-Heteroatom Bond Formation Reactions.
Authors of publication	Zheng, Bo; Tang, Fengzhi; Luo, Jia; Schultz, Jason W.; Rath, Nigam P.; Mirica, Liviu M.
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	17
Pages of publication	6499 - 6504
a	12.544 ± 0.0005 Å
b	19.6426 ± 0.0007 Å
c	13.4083 ± 0.0005 Å
α	90°
β	100.395 ± 0.002°
γ	90°
Cell volume	3249.5 ± 0.2 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 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	0.1107
Residual factor for significantly intense reflections	0.085
Weighted residual factors for significantly intense reflections	0.2411
Weighted residual factors for all reflections included in the refinement	0.2575
Goodness-of-fit parameter for all reflections included in the refinement	1.102
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
179018 (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 4/12/16.	4121687.cif
112738	2014-05-04	cif/ Updating files of 4121684, 4121685, 4121686, 4121687 Original log message: Adding full bibliography for 4121684--4121687.cif.	4121687.cif
109593	2014-04-17	cif/ Adding structures of 4121684, 4121685, 4121686, 4121687 via cif-deposit CGI script.	4121687.cif