Crystallography Open Database

Information card for entry 7115935

Preview

Coordinates	7115935.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H29 B2 F8 N5 Ni O2
Calculated formula	C27 H33 B2 F8 N5 Ni O2
SMILES	[Ni]1234([n]5ccccc5C[N]1(CC[N]4(Cc1ccccc1)Cc1[n]2cccc1)Cc1[n]3cccc1)[OH2].O.[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	10.5139 ± 0.0012 Å
b	14.6832 ± 0.0017 Å
c	40.182 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	6203.2 ± 1.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	7
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0942
Residual factor for significantly intense reflections	0.0627
Weighted residual factors for significantly intense reflections	0.1695
Weighted residual factors for all reflections included in the refinement	0.1905
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
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.	7115935.cif
128139	2014-12-04	cif/ Adding structures of 7115933, 7115934, 7115935, 7115936 via cif-deposit CGI script.	7115935.cif