Crystallography Open Database

Information card for entry 4121992

4121991 << 4121992 >> 4121993

Preview

Coordinates	4121992.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H72 Cl2 N10 O22
Calculated formula	C50 H72 Cl4 N10 O22
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	11.0189 ± 0.0006 Å
b	8.3701 ± 0.0004 Å
c	29.9278 ± 0.0015 Å
α	90°
β	94.475 ± 0.002°
γ	90°
Cell volume	2751.8 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0432
Residual factor for significantly intense reflections	0.0355
Weighted residual factors for significantly intense reflections	0.092
Weighted residual factors for all reflections included in the refinement	0.0966
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179021 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/19.	4121992.cif
119141	2014-07-05	cif/ Updating files of 4121991, 4121992 Original log message: Adding full bibliography for 4121991--4121992.cif.	4121992.cif
116386	2014-06-11	cif/ Adding structures of 4121992 via cif-deposit CGI script.	4121992.cif