Crystallography Open Database

Information card for entry 4312877

Preview

Coordinates	4312877.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H41 Dy N4 Na2 O17
Calculated formula	C16 Dy N4 Na2 O18
SMILES	[Dy]1234567([OH2])OC(=O)C[N]84CC[N]5(CC(=O)O1)CC[N]6(CC(=O)O2)CC[N]7(CC(=O)O3)CC8.[Na+].[Na+].O.O.O.O.O.O.O.O.O
Title of publication	Structural Variations Across the Lanthanide Series of Macrocyclic DOTA Complexes: Insights into the Design of Contrast Agents for Magnetic Resonance Imaging
Authors of publication	F. Benetollo; Gabriella Bombieri; L. Calabi; S. Aime; M. Botta
Journal of publication	Inorganic Chemistry
Year of publication	2003
Journal volume	42
Pages of publication	148 - 157
a	12.17 ± 0.004 Å
b	8.977 ± 0.003 Å
c	27.891 ± 0.005 Å
α	90°
β	99.88 ± 0.03°
γ	90°
Cell volume	3001.9 ± 1.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/c 1
Hall space group symbol	-P 2yc
Residual factor for all reflections	0.066
Residual factor for significantly intense reflections	0.0642
Weighted residual factors for significantly intense reflections	0.1647
Weighted residual factors for all reflections included in the refinement	0.1676
Goodness-of-fit parameter for all reflections included in the refinement	1.131
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
179167 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/28.	4312877.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4312877.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4312877.cif
5946	2011-01-10	../uploads/cif-deposit/cod/cif Adding structures of 4312877 via cif-deposit CGI script.	4312877.cif