Crystallography Open Database

Information card for entry 4328487

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Structure parameters

Formula	C45 H28 B F12 N6 Tl
Calculated formula	C45 H28 B F12 N6 Tl
SMILES	c1(cc(cc(c1)C)C)c1c2c(c(c(c(c2F)F)F)F)n2[n]1[Tl]1[n]3c(c4cc(cc(c4)C)C)c4c(c(c(c(c4F)F)F)F)n3[BH]2n2c3c(c(c4cc(cc(c4)C)C)[n]12)c(c(c(c3F)F)F)F
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	11.2334 ± 0.0008 Å
b	13.225 ± 0.0011 Å
c	15.366 ± 0.002 Å
α	104.709 ± 0.003°
β	96.815 ± 0.006°
γ	100.048 ± 0.005°
Cell volume	2142.1 ± 0.4 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0383
Residual factor for significantly intense reflections	0.0283
Weighted residual factors for significantly intense reflections	0.058
Weighted residual factors for all reflections included in the refinement	0.0602
Goodness-of-fit parameter for all reflections included in the refinement	1.006
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
301838 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/32/ Each referenced PubChem compound corresponds to the full crystal structure.	4328487.cif
179387	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.	4328487.cif
77465	2013-03-28	cif/ Adding structures of 4328487 via cif-deposit CGI script.	4328487.cif