Crystallography Open Database

Information card for entry 2019155

2019154 << 2019155 >> 2019156

Preview

Coordinates	2019155.cif
Original IUCr paper	HTML

Structure parameters

Common name	[HB(3,5-(CF3)2Pz)3]Tl
Chemical name	{Tris[3,5-bis(trifluoromethyl)-1<i>H</i>pyrazol-1-yl-κ<i>N</i>^2^]borato}thallium(I)
Formula	C15 H4 B F18 N6 Tl
Calculated formula	C15 H4 B F18 N6 Tl
SMILES	c1(cc(C(F)(F)F)n(n1)[BH](n1c(cc(C(F)(F)F)n1)C(F)(F)F)n1c(cc(C(F)(F)F)n1)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	8.1068 ± 0.0004 Å
b	15.1155 ± 0.0008 Å
c	9.1676 ± 0.0005 Å
α	90°
β	100.034 ± 0.001°
γ	90°
Cell volume	1106.2 ± 0.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	11
Hermann-Mauguin space group symbol	P 1 21/m 1
Hall space group symbol	-P 2yb
Residual factor for all reflections	0.0269
Residual factor for significantly intense reflections	0.0263
Weighted residual factors for significantly intense reflections	0.0679
Weighted residual factors for all reflections included in the refinement	0.0684
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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.	2019155.cif
88740	2013-10-02	cif/ Adding structures of 2019154, 2019155 via cif-deposit CGI script.	2019155.cif