Crystallography Open Database

Information card for entry 4328489

Preview

Coordinates	4328489.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H9 B F27 N6 O2 Tl
Calculated formula	C41 H9 B F27 N6 O2 Tl
SMILES	c1(c(c(c(c(c1F)F)F)F)F)c1c2c(c(c(c(c2F)F)F)F)n2[n]1[Tl]1[n]3c4c(c(c5c(c(c(c(c5F)F)F)F)F)n3[BH]2n2c3c(c(c5c(c(c(c(c5F)F)F)F)F)[n]12)c(c(c(c3F)F)F)F)c(c(c(c4F)F)F)F.OC.OC
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	11.8175 ± 0.0003 Å
b	13.9013 ± 0.0003 Å
c	14.9703 ± 0.0004 Å
α	110.435 ± 0.002°
β	99.598 ± 0.002°
γ	104.244 ± 0.002°
Cell volume	2145.53 ± 0.11 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0421
Residual factor for significantly intense reflections	0.035
Weighted residual factors for significantly intense reflections	0.0873
Weighted residual factors for all reflections included in the refinement	0.0908
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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.	4328489.cif
77467	2013-03-28	cif/ Adding structures of 4328489 via cif-deposit CGI script.	4328489.cif