Crystallography Open Database

Information card for entry 7115933

Preview

Coordinates	7115933.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H21 B2 F8 N6 Ni
Calculated formula	C25 H21 B2 F8.33333 N6 Ni
SMILES	[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].c1cc[n]2c(c1)C[N]13C4c5[n](cccc5)[Ni]23([n]2ccccc42)([n]2ccccc2C1)[N]#CC
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	18.058 ± 0.004 Å
b	18.058 ± 0.004 Å
c	14.612 ± 0.003 Å
α	90°
β	90°
γ	120°
Cell volume	4126.5 ± 1.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	190
Hermann-Mauguin space group symbol	P -6 2 c
Hall space group symbol	P -6c -2c
Residual factor for all reflections	0.091
Residual factor for significantly intense reflections	0.0594
Weighted residual factors for significantly intense reflections	0.1617
Weighted residual factors for all reflections included in the refinement	0.1834
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
208944 (current)	2018-07-10	Fixing several Z values and formula	7115933.cif
180273	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.	7115933.cif
128139	2014-12-04	cif/ Adding structures of 7115933, 7115934, 7115935, 7115936 via cif-deposit CGI script.	7115933.cif