Crystallography Open Database

Information card for entry 4328484

Preview

Coordinates	4328484.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H F9 N2
Calculated formula	C13 H F9 N2
SMILES	c1(c(c(c(c(c1F)F)F)F)F)c1c2c(c(c(c(c2F)F)F)F)[nH]n1
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	3.8186 ± 0.0001 Å
b	12.3676 ± 0.0003 Å
c	13.7752 ± 0.0004 Å
α	67.237 ± 0.003°
β	82.115 ± 0.002°
γ	89.001 ± 0.002°
Cell volume	593.77 ± 0.03 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0323
Residual factor for significantly intense reflections	0.027
Weighted residual factors for significantly intense reflections	0.081
Weighted residual factors for all reflections included in the refinement	0.083
Goodness-of-fit parameter for all reflections included in the refinement	1.141
Diffraction radiation probe	x-ray
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4328484.cif
77462	2013-03-28	cif/ Adding structures of 4328484 via cif-deposit CGI script.	4328484.cif