Crystallography Open Database

Information card for entry 4116425

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Coordinates	4116425.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H43 N8 O5.5
Calculated formula	C20 H43 N8 O5.5
SMILES	O=C(NC)CN1CCN(CCN(CCN(CC1)CC(=O)NC)CC(=O)NC)CC(=O)NC.O.O
Title of publication	NMR, Relaxometric, and Structural Studies of the Hydration and Exchange Dynamics of Cationic Lanthanide Complexes of Macrocyclic Tetraamide Ligands
Authors of publication	Silvio Aime; Alessandro Barge; James I. Bruce; Mauro Botta; Judith A. K. Howard; Janet M. Moloney; David Parker; Alvaro S. de Sousa; Mark Woods
Journal of publication	Journal of the American Chemical Society
Year of publication	1999
Journal volume	121
Pages of publication	5762 - 5771
a	32.517 ± 0.007 Å
b	8.723 ± 0.0017 Å
c	18.638 ± 0.004 Å
α	90°
β	106.13 ± 0.03°
γ	90°
Cell volume	5078 ± 2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0952
Residual factor for significantly intense reflections	0.0765
Weighted residual factors for significantly intense reflections	0.1956
Weighted residual factors for all reflections included in the refinement	0.2179
Goodness-of-fit parameter for all reflections included in the refinement	1.086
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

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