Crystallography Open Database

Information card for entry 4328483

Preview

Coordinates	4328483.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H6 F4 N2
Calculated formula	C13 H6 F4 N2
SMILES	c12c(c(c(c(c1F)F)F)F)c(c1ccccc1)n[nH]2
Title of publication	Highly Fluorinated Aryl-Substituted Tris(indazolyl)borate Thallium Complexes: Diverse Regiochemistry at the B-N Bond
Authors of publication	Wilfried-Solo Ojo; Kane Jacob; Emmanuelle Despagnet-Ayoub; Bianca K. Muñoz; Sergio Gonell; Laure Vendier; Viet-Hoang Nguyen; Michel Etienne
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	2893 - 2901
a	7.048 ± 0.0005 Å
b	14.081 ± 0.0008 Å
c	21.725 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	2156.1 ± 0.2 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	4
Space group number	29
Hermann-Mauguin space group symbol	P b c 21
Hall space group symbol	P 2c -2b
Residual factor for all reflections	0.0766
Residual factor for significantly intense reflections	0.062
Weighted residual factors for significantly intense reflections	0.1506
Weighted residual factors for all reflections included in the refinement	0.1606
Goodness-of-fit parameter for all reflections included in the refinement	0.983
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
179387 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/84.	4328483.cif
77461	2013-03-28	cif/ Adding structures of 4328483 via cif-deposit CGI script.	4328483.cif