Crystallography Open Database

Information card for entry 4123927

Preview

Coordinates	4123927.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H54 N4 Ni2 Si
Calculated formula	C41 H54 N4 Ni2 Si
SMILES	[Ni]1234[Ni]56([N](=C(c7[n]5c5[n]2c(C(=[N]1c1c(cccc1C(C)C)C(C)C)C)ccc5cc7)C)c1c(cccc1C(C)C)C(C)C)[CH]3=[C]46[Si](C)(C)C
Title of publication	Evaluating the Effect of Catalyst Nuclearity in Ni-Catalyzed Alkyne Cyclotrimerizations.
Authors of publication	Pal, Sudipta; Uyeda, Christopher
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	25
Pages of publication	8042 - 8045
a	8.2242 ± 0.0003 Å
b	14.3806 ± 0.0007 Å
c	17.7803 ± 0.0006 Å
α	107.132 ± 0.004°
β	93.402 ± 0.003°
γ	102.319 ± 0.003°
Cell volume	1946.39 ± 0.15 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0515
Residual factor for significantly intense reflections	0.0489
Weighted residual factors for significantly intense reflections	0.1379
Weighted residual factors for all reflections included in the refinement	0.1404
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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
140973 (current)	2015-07-08	cif/ Adding structures of 4123926, 4123927 via cif-deposit CGI script.	4123927.cif