Crystallography Open Database

Information card for entry 4121991

4121990 << 4121991 >> 4121992

Preview

Coordinates	4121991.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	tap006
Formula	C60 H77 K4 N11.5 O22 Th
Calculated formula	C59.818 H77.08 K4 N11.577 O22.249 Th
Title of publication	A macrocyclic chelator with unprecedented th(4+) affinity.
Authors of publication	Pham, Tiffany A.; Xu, Jide; Raymond, Kenneth N.
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	25
Pages of publication	9106 - 9115
a	11.3472 ± 0.0015 Å
b	16.549 ± 0.002 Å
c	20.044 ± 0.003 Å
α	79.129 ± 0.002°
β	87.126 ± 0.002°
γ	79.929 ± 0.002°
Cell volume	3638.9 ± 0.8 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 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	0.1147
Residual factor for significantly intense reflections	0.0709
Weighted residual factors for significantly intense reflections	0.1711
Weighted residual factors for all reflections included in the refinement	0.1973
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4121991.cif
119141	2014-07-05	cif/ Updating files of 4121991, 4121992 Original log message: Adding full bibliography for 4121991--4121992.cif.	4121991.cif
116385	2014-06-11	cif/ Adding structures of 4121991 via cif-deposit CGI script.	4121991.cif