Crystallography Open Database

Information card for entry 4120430

4120429 << 4120430 >> 4120431

Preview

Coordinates	4120430.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H33 F3 N4 Ni O5 S
Calculated formula	C16 H33 F3 N4 Ni O5 S
SMILES	[Ni]123(OC=O)[N]4(CC[N]1(CCC[N]2(CC[N]3(CCC4)C)C)C)C.S(=O)(=O)([O-])C(F)(F)F
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	11.5083 ± 0.0004 Å
b	11.7852 ± 0.0004 Å
c	16.1123 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	2185.27 ± 0.13 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
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	0.0481
Residual factor for significantly intense reflections	0.0391
Weighted residual factors for significantly intense reflections	0.066
Weighted residual factors for all reflections included in the refinement	0.0668
Goodness-of-fit parameter for all reflections included in the refinement	1.747
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.	4120430.cif
106481	2014-03-15	cif/ Adding structures of 4120430 via cif-deposit CGI script.	4120430.cif