Crystallography Open Database

Information card for entry 1514540

Preview

Coordinates	1514540.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H77 N5 Ni
Calculated formula	C56 H77 N5 Ni
SMILES	[Ni]1(=Nc2c(c3c(cccc3C(C)C)C(C)C)cccc2c2c(C(C)C)cccc2C(C)C)=C2N(C(C)(C)C)C(=C(N2CN2C=1N(C(=C2C)C)C(C)(C)C)C)C.c1(ccccc1)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	13.207 ± 0.001 Å
b	17.694 ± 0.0014 Å
c	21.9242 ± 0.0017 Å
α	90°
β	90°
γ	90°
Cell volume	5123.3 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0479
Residual factor for significantly intense reflections	0.0428
Weighted residual factors for significantly intense reflections	0.0963
Weighted residual factors for all reflections included in the refinement	0.0984
Goodness-of-fit parameter for all reflections included in the refinement	1.013
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
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1514540.cif
110177	2014-04-18	cif/ Adding structures of 1514539, 1514540, 1514541, 1514542, 1514543 via cif-deposit CGI script.	1514540.cif