Crystallography Open Database

Information card for entry 4342862

Preview

Coordinates	4342862.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H32 N7 O9 Tl
Calculated formula	C17 H32 N7 O9 Tl
SMILES	C(=[NH2+])(N)N.C1C[N]23CC[N]45CC[N]67CC(=O)O[Tl]8357([N]1(CC6)CC(=O)O8)(OC(=O)C2)OC(=O)C4.O
Title of publication	[Tl(III)(dota)](-): An Extraordinarily Robust Macrocyclic Complex.
Authors of publication	Fodor, Tamás; Bányai, István; Bényei, Attila; Platas-Iglesias, Carlos; Purgel, Mihály; Horváth, Gábor L; Zékány, László; Tircsó, Gyula; Tóth, Imre
Journal of publication	Inorganic chemistry
Year of publication	2015
Journal volume	54
Journal issue	11
Pages of publication	5426 - 5437
a	7.498 ± 0.01 Å
b	12.406 ± 0.005 Å
c	12.8 ± 0.004 Å
α	91.01 ± 0.01°
β	90.86 ± 0.04°
γ	107.31 ± 0.06°
Cell volume	1136.3 ± 1.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0624
Residual factor for significantly intense reflections	0.0573
Weighted residual factors for all reflections included in the refinement	0.1557
Goodness-of-fit parameter for all reflections included in the refinement	1.089
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
138145 (current)	2015-06-05	cif/ Updating files of 4342862 Original log message: Adding full bibliography for 4342862.cif.	4342862.cif
136658	2015-05-17	cif/ Adding structures of 4342862 via cif-deposit CGI script.	4342862.cif