Crystallography Open Database

Information card for entry 4120431

4120430 << 4120431 >> 4120432

Preview

Coordinates	4120431.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H41 F12 N8 Ni P2
Calculated formula	C24 H41 F12 N8 Ni P2
SMILES	[Ni]1234N5N6c7c(N5CC[N]51CC[N]2(CCC[N]3(CC[N]4(CCC5)C)CC6)C)cccc7.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].N#CC
Title of publication	Redox non-innocence of a N-heterocyclic nitrenium cation bound to a nickel-cyclam core.
Authors of publication	Heims, Florian; Pfaff, Florian Felix; Abram, Sarah-Luise; Farquhar, Erik R.; Bruschi, Maurizio; Greco, Claudio; Ray, Kallol
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	2
Pages of publication	582 - 585
a	17.2639 ± 0.0006 Å
b	18.5917 ± 0.0006 Å
c	20.0435 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	6433.3 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.1267
Residual factor for significantly intense reflections	0.0839
Weighted residual factors for significantly intense reflections	0.1715
Weighted residual factors for all reflections included in the refinement	0.194
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
178981 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/04.	4120431.cif
106482	2014-03-15	cif/ Adding structures of 4120431 via cif-deposit CGI script.	4120431.cif