Crystallography Open Database

Information card for entry 1515889

Preview

Coordinates	1515889.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H32 B2 N4 Ni
Calculated formula	C10 H32 B2 N4 Ni
SMILES	[Ni]123([NH]4CCC[NH]2CC[NH]1CCC[NH]3CC4)([H][BH3])[H][BH3]
Title of publication	Nickel macrocycles with complex hydrides—new avenues for hydrogen storage research
Authors of publication	Churchard, Andrew James; Cyranski, Michał Ksawery; Dobrzycki, Łukasz; Budzianowski, Armand; Grochala, Wojciech
Journal of publication	Energy & Environmental Science
Year of publication	2010
Journal volume	3
Journal issue	12
Pages of publication	1973
a	7.1397 ± 0.0005 Å
b	12.8109 ± 0.0007 Å
c	8.7041 ± 0.0005 Å
α	90°
β	109.948 ± 0.006°
γ	90°
Cell volume	748.36 ± 0.08 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0251
Residual factor for significantly intense reflections	0.019
Weighted residual factors for significantly intense reflections	0.0501
Weighted residual factors for all reflections included in the refinement	0.0511
Goodness-of-fit parameter for all reflections included in the refinement	1.068
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1515889.cif
112326	2014-04-30	cif/ Adding structures of 1515888, 1515889 via cif-deposit CGI script.	1515889.cif