Crystallography Open Database

Information card for entry 7020123

7020122 << 7020123 >> 7020124

Preview

Coordinates	7020123.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H35 Br N4 O8 S2 U
Calculated formula	C18 H35 Br N4 O8 S2 U
SMILES	[U]123456([N]7(CC[N]1(CC(=O)O4)CC[NH]3CC[N]2(CC(=O)O6)CC7)CC(=O)O5)([O]=S(C)C)[O]=S(C)C.[Br-]
Title of publication	The first structural and spectroscopic study of a paramagnetic 5f DO3A complex.
Authors of publication	Natrajan, Louise S.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2012
Journal volume	41
Journal issue	42
Pages of publication	13167 - 13172
a	9.0832 ± 0.0007 Å
b	23.8096 ± 0.0018 Å
c	14.398 ± 0.0011 Å
α	90°
β	99.664 ± 0.001°
γ	90°
Cell volume	3069.6 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
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	0.0565
Residual factor for significantly intense reflections	0.0516
Weighted residual factors for significantly intense reflections	0.1263
Weighted residual factors for all reflections included in the refinement	0.1288
Goodness-of-fit parameter for all reflections included in the refinement	1.168
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
179905 (current)	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 7/02/01.	7020123.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7020123.cif
71508	2013-01-20	cif/ Adding structures of 7020123 via cif-deposit CGI script.	7020123.cif