Crystallography Open Database

Information card for entry 2019154

2019153 << 2019154 >> 2019155

Preview

Coordinates	2019154.cif
Original IUCr paper	HTML

Structure parameters

Common name	[H2B(3,5-(CF3)2Pz)2]Tl
Chemical name	{Bis[3,5-bis(trifluoromethyl)-1<i>H</i>pyrazol-1-yl-κ<i>N</i>^2^]borato}thallium(I)
Formula	C10 H4 B F12 N4 Tl
Calculated formula	C10 H4 B F12 N4 Tl
SMILES	c1(cc(n(n1)[BH2]n1c(cc(C(F)(F)F)n1)C(F)(F)F)C(F)(F)F)C(F)(F)F.[Tl+]
Title of publication	Thallium(I) complexes of fluorinated bis- and tris(pyrazolyl)borate ligands: [H~2~B{3,5-(CF~3~)~2~pz}~2~]Tl and [HB{3,5-(CF~3~)~2~pz}~3~]Tl
Authors of publication	Dias, H. V. Rasika; Thankamani, Jose
Journal of publication	Acta Crystallographica Section C
Year of publication	2013
Journal volume	69
Journal issue	9
Pages of publication	959 - 962
a	9.5735 ± 0.0004 Å
b	19.6344 ± 0.0009 Å
c	8.7321 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1641.37 ± 0.13 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0177
Residual factor for significantly intense reflections	0.0169
Weighted residual factors for significantly intense reflections	0.0413
Weighted residual factors for all reflections included in the refinement	0.0415
Goodness-of-fit parameter for all reflections included in the refinement	1.134
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
176760 (current)	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01.	2019154.cif
88740	2013-10-02	cif/ Adding structures of 2019154, 2019155 via cif-deposit CGI script.	2019154.cif