Crystallography Open Database

Information card for entry 4130795

Preview

Coordinates	4130795.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H40 N4 Ni O
Calculated formula	C30 H40 N4 Ni O
SMILES	[Ni]12([n]3c4cccc3CN(Cc3[n]1c(ccc3)CN(C4)C)C)c1ccccc1C(C2)(C)C.O1CCCC1
Title of publication	Isolated Organometallic Nickel(III) and Nickel(IV) Complexes Relevant to Carbon-Carbon Bond Formation Reactions.
Authors of publication	Schultz, Jason W.; Fuchigami, Kei; Zheng, Bo; Rath, Nigam P.; Mirica, Liviu M.
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	39
Pages of publication	12928 - 12934
a	11.5021 ± 0.0009 Å
b	17.8327 ± 0.0013 Å
c	12.9451 ± 0.0011 Å
α	90°
β	90.026 ± 0.005°
γ	90°
Cell volume	2655.2 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	7
Hermann-Mauguin space group symbol	P 1 n 1
Hall space group symbol	P -2yac
Residual factor for all reflections	0.0587
Residual factor for significantly intense reflections	0.0508
Weighted residual factors for significantly intense reflections	0.1253
Weighted residual factors for all reflections included in the refinement	0.1316
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
241161 (current)	2019-11-25	cif/ Adding structures of 4130793, 4130794, 4130795, 4130796, 4130797 via cif-deposit CGI script.	4130795.cif