Crystallography Open Database

Information card for entry 1514245

Preview

Coordinates	1514245.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	HTDI
Formula	C6 H F3 N4
Calculated formula	C6 H F3 N4
SMILES	C(#N)c1c(C#N)[nH]c(n1)C(F)(F)F
Title of publication	Anion Coordination Interactions in Solvates with the Lithium Salts LiDCTA and LiTDI
Authors of publication	McOwen, Dennis W.; Delp, Samuel A.; Paillard, Elie; Herriot, Cristelle; Han, Sang-Don; Boyle, Paul D.; Sommer, Roger D.; Henderson, Wesley A.
Journal of publication	The Journal of Physical Chemistry C
Year of publication	2014
Journal volume	118
Journal issue	15
Pages of publication	7781
a	6.327 ± 0.002 Å
b	7.943 ± 0.003 Å
c	14.558 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	731.6 ± 0.5 Å³
Cell temperature	110 K
Ambient diffraction temperature	110 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	0.0376
Residual factor for significantly intense reflections	0.0326
Weighted residual factors for significantly intense reflections	0.0794
Weighted residual factors for all reflections included in the refinement	0.0817
Goodness-of-fit parameter for all reflections included in the refinement	1.075
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.	1514245.cif
110556	2014-04-19	cif/ Updating files of 1514245 Original log message: Adding full bibliography for ./tmp-cod-update-bibliographies-10461/cifs/1514245.cif.	1514245.cif
108954	2014-04-05	cif/ Adding structures of 1514242, 1514243, 1514244, 1514245, 1514246, 1514247, 1514248, 1514249, 1514250, 1514251, 1514252, 1514253 via cif-deposit CGI script.	1514245.cif