Crystallography Open Database

Information card for entry 1514539

Preview

Coordinates	1514539.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H57 N5 Ni
Calculated formula	C43 H57 N5 Ni
SMILES	[Ni]1(=C2N(C(=C(C)N2C(C)(C)C)C)CN2C(=C(C)N(C=12)C(C)(C)C)C)=Nc1c(c2c(cc(cc2C)C)C)cccc1c1c(cc(cc1C)C)C
Title of publication	Strongly bent nickel imides supported by a chelating bis(N-heterocyclic carbene) ligand
Authors of publication	Harrold, Nicole D.; Hillhouse, Gregory L.
Journal of publication	Chemical Science
Year of publication	2013
Journal volume	4
Journal issue	10
Pages of publication	4011
a	10.911 ± 0.002 Å
b	12.339 ± 0.002 Å
c	15.869 ± 0.005 Å
α	103.994 ± 0.004°
β	97.621 ± 0.004°
γ	107.921 ± 0.003°
Cell volume	1922.2 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0637
Residual factor for significantly intense reflections	0.0455
Weighted residual factors for significantly intense reflections	0.0956
Weighted residual factors for all reflections included in the refinement	0.1006
Goodness-of-fit parameter for all reflections included in the refinement	1.002
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.	1514539.cif
110177	2014-04-18	cif/ Adding structures of 1514539, 1514540, 1514541, 1514542, 1514543 via cif-deposit CGI script.	1514539.cif