Crystallography Open Database

Information card for entry 7115934

Preview

Coordinates	7115934.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H29 B2 F8 N6 Ni O0
Calculated formula	C29 H29 B2 F8 N6 Ni
SMILES	[Ni]1234([n]5c(C[N]4(Cc4[n]3cccc4)CC[N]1(Cc1ccccc1)Cc1[n]2cccc1)cccc5)[N]#CC.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
Title of publication	Highly efficient molecular nickel catalysts for electrochemical hydrogen production from neutral water
Authors of publication	Peili Zhang; Mei Wang; Yong Yang; Dehua Zheng; Kai Han; Licheng Sun
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	14153
a	11.0812 ± 0.0005 Å
b	23.7229 ± 0.0011 Å
c	13.0438 ± 0.0006 Å
α	90°
β	113.471 ± 0.002°
γ	90°
Cell volume	3145.2 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	7
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	0.0806
Residual factor for significantly intense reflections	0.0682
Weighted residual factors for significantly intense reflections	0.2118
Weighted residual factors for all reflections included in the refinement	0.2223
Goodness-of-fit parameter for all reflections included in the refinement	1.102
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
180273 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/59.	7115934.cif
128139	2014-12-04	cif/ Adding structures of 7115933, 7115934, 7115935, 7115936 via cif-deposit CGI script.	7115934.cif