Crystallography Open Database

Information card for entry 4123926

Preview

Coordinates	4123926.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H68 N4 Ni2 Si2
Calculated formula	C56 H68 N4 Ni2 Si2
SMILES	[Ni]1234[Ni]56([N](=C(C)c7[n]5c5[n]1c(ccc5cc7)C(=[N]2c1c(cccc1C(C)C)C(C)C)C)c1c(cccc1C(C)C)C(C)C)[C]3([Si](C)(C)c1ccccc1)=[CH]6C(=C4)[Si](C)(C)c1ccccc1
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	10.451 ± 0.0002 Å
b	22.601 ± 0.0004 Å
c	22.0156 ± 0.0005 Å
α	90°
β	94.409 ± 0.001°
γ	90°
Cell volume	5184.76 ± 0.18 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.063
Residual factor for significantly intense reflections	0.0362
Weighted residual factors for significantly intense reflections	0.0871
Weighted residual factors for all reflections included in the refinement	0.0995
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
140973 (current)	2015-07-08	cif/ Adding structures of 4123926, 4123927 via cif-deposit CGI script.	4123926.cif