Crystallography Open Database

Information card for entry 7021780

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Structure parameters

Formula	C69 H61 B F24 N3 Tl
Calculated formula	C69 H61 B F24 N3 Tl
Title of publication	Thallophilic interactions and Tl-aryl π-interactions are competitive with cation-cation repulsion: [LTl2L](2+) dications as salts of weakly co-ordinating anions.
Authors of publication	Cullinane, Jennifer; Jolleys, Andrew; Mair, Francis S.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2013
Journal volume	42
Journal issue	33
Pages of publication	11971 - 11975
a	14.8168 ± 0.0004 Å
b	16.3174 ± 0.0007 Å
c	16.4832 ± 0.0006 Å
α	73.129 ± 0.004°
β	79.39 ± 0.003°
γ	63.442 ± 0.003°
Cell volume	3404.4 ± 0.2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 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	0.0569
Residual factor for significantly intense reflections	0.0347
Weighted residual factors for significantly intense reflections	0.0621
Weighted residual factors for all reflections included in the refinement	0.0649
Goodness-of-fit parameter for all reflections included in the refinement	0.899
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301848 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/02/ Each referenced PubChem compound corresponds to the full crystal structure.	7021780.cif
179922	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/17.	7021780.cif
87685	2013-08-27	cif/ Adding structures of 7021779, 7021780 via cif-deposit CGI script.	7021780.cif