Crystallography Open Database

Information card for entry 4509857

Preview

Coordinates	4509857.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H10 F6 N3 Ta
Calculated formula	C10 H10 F6 N3 Ta
SMILES	N(c1[nH+]cccc1)c1ncccc1.[Ta](F)(F)(F)(F)(F)[F-]
Title of publication	Specific Chemistry of the Anions: [TaOF5]2‒, [TaF6]−, and [TaF7]2‒
Authors of publication	Lu, Hongcheng; Gautier, Romain; Donakowski, Martin D.; Fuoco, Lindsay; Liu, Zhengtang; Poeppelmeier, Kenneth R.
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	2
Pages of publication	844
a	8.9303 ± 0.0003 Å
b	17.7866 ± 0.0006 Å
c	7.9821 ± 0.0003 Å
α	90°
β	96.7172 ± 0.0016°
γ	90°
Cell volume	1259.17 ± 0.08 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0163
Residual factor for significantly intense reflections	0.0157
Weighted residual factors for significantly intense reflections	0.0358
Weighted residual factors for all reflections included in the refinement	0.036
Goodness-of-fit parameter for all reflections included in the refinement	1.081
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179634 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/98.	4509857.cif
104089	2014-03-10	cif/ Adding structures of 4509857 via cif-deposit CGI script.	4509857.cif