Crystallography Open Database

Information card for entry 1550869

Preview

Coordinates	1550869.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H40 N2 Ni O3 P2
Calculated formula	C26 H40 N2 Ni O3 P2
SMILES	[Ni]12([P](c3c(N2c2c([P]1(C(C)C)C(C)C)cc(cc2)C)ccc(c3)C)(C(C)C)C(C)C)ON(=O)=O
Title of publication	One metal is enough: A nickel complex reduces nitrate anions to nitrogen gas
Authors of publication	Gwak, Jinseong; Ahn, Seihwan; Baik, Mu-Hyun; Lee, Yunho
Journal of publication	Chemical Science
Year of publication	2019
a	16.5906 ± 0.0008 Å
b	10.646 ± 0.0005 Å
c	16.1974 ± 0.0009 Å
α	90°
β	102.863 ± 0.004°
γ	90°
Cell volume	2789 ± 0.2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.0937
Residual factor for significantly intense reflections	0.0502
Weighted residual factors for significantly intense reflections	0.1199
Weighted residual factors for all reflections included in the refinement	0.1512
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
214572 (current)	2019-04-10	cif/ Adding structures of 1550869, 1550870, 1550871 via cif-deposit CGI script.	1550869.cif