Crystallography Open Database

Information card for entry 1563598

Preview

Coordinates	1563598.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H60 N3 Na Ni O2 P2
Calculated formula	C37 H60 N3 Na Ni O2 P2
SMILES	[Ni]123[P](c4c5c(cc(c4)C)C(c4cc(cc([P]1(C(C)C)C(C)C)c4[N]25[Na]([N]#[N][Ni]12[P](c4c5c(cc(c4)C)C(c4cc(cc([P]1(C(C)C)C(C)C)c4[N]25[Na]([N]#[N]3)([O]1CCCC1)[O]1CCCC1)C)(C)C)(C(C)C)C(C)C)([O]1CCCC1)[O]1CCCC1)C)(C)C)(C(C)C)C(C)C
Title of publication	Ni(0)-Promoted Activation of Csp2‒H and Csp2‒O Bonds
Authors of publication	Min, Sehye; Choi, Jonghoon; Yoo, Changho; Graham, Peter M.; Lee, Yunho
Journal of publication	Chemical Science
Year of publication	2021
a	10.5857 ± 0.0018 Å
b	10.7679 ± 0.0018 Å
c	17.167 ± 0.003 Å
α	90.798 ± 0.003°
β	106.671 ± 0.003°
γ	93.003 ± 0.003°
Cell volume	1871.1 ± 0.6 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0827
Residual factor for significantly intense reflections	0.0521
Weighted residual factors for significantly intense reflections	0.1296
Weighted residual factors for all reflections included in the refinement	0.1576
Goodness-of-fit parameter for all reflections included in the refinement	0.738
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
266584 (current)	2021-06-20	cif/ Adding structures of 1563594, 1563595, 1563596, 1563597, 1563598, 1563599, 1563600, 1563601, 1563602 via cif-deposit CGI script.	1563598.cif