Crystallography Open Database

Information card for entry 1518754

Preview

Coordinates	1518754.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	ArFN=NArF
Formula	C16 H6 F12 N2
Calculated formula	C16 H6 F12 N2
SMILES	FC(F)(F)c1cc(N=Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(c1)C(F)(F)F
Title of publication	Re-evaluating the Cu K pre-edge XAS transition in complexes with covalent metal‒ligand interactions
Authors of publication	Tomson, Neil C.; Williams, Kamille D.; Dai, Xuliang; Sproules, Stephen; DeBeer, Serena; Warren, Timothy H.; Wieghardt, Karl
Journal of publication	Chem. Sci.
Year of publication	2015
Journal volume	6
Journal issue	4
Pages of publication	2474
a	36.71 ± 0.003 Å
b	36.71 ± 0.003 Å
c	4.9148 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	6623.3 ± 1.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	88
Hermann-Mauguin space group symbol	I 41/a :2
Hall space group symbol	-I 4ad
Residual factor for all reflections	0.1031
Residual factor for significantly intense reflections	0.0515
Weighted residual factors for significantly intense reflections	0.1382
Weighted residual factors for all reflections included in the refinement	0.1668
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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.	1518754.cif
134895	2015-04-06	cif/ Updating files of 1518753, 1518754 Original log message: Adding full bibliography for 1518753--1518754.cif.	1518754.cif
132185	2015-02-21	cif/ Adding structures of 1518753, 1518754 via cif-deposit CGI script.	1518754.cif