Crystallography Open Database

Information card for entry 7714697

Preview

Coordinates	7714697.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	n/a
Chemical name	n/a
Formula	C18 H40 Gd N11 O14
Calculated formula	C18 H40 Gd N11 O14
SMILES	C1(=O)C[N]23CC(=O)O[Gd]45673(OC(=O)O7)([N](C[C@H]3CC[C@@H](C2)[O]43)(CC(=O)O5)CC(=O)O6)O1.C(=[NH2+])(N)N.C(=[NH2+])(N)N.C(=[NH2+])(N)N.O.O
Title of publication	EHDTA: a green approach to efficient Ln<sup>3+</sup>-chelators.
Authors of publication	Travagin, Fabio; Macchia, Maria Ludovica; Grell, Toni; Bodnár, Judit; Baranyai, Zsolt; Artizzu, Flavia; Botta, Mauro; Giovenzana, Giovanni B.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2024
Journal volume	53
Journal issue	4
Pages of publication	1779 - 1793
a	10.0882 ± 0.0002 Å
b	14.8564 ± 0.0002 Å
c	20.7254 ± 0.0003 Å
α	90°
β	95.443 ± 0.001°
γ	90°
Cell volume	3092.2 ± 0.09 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0334
Residual factor for significantly intense reflections	0.0298
Weighted residual factors for significantly intense reflections	0.0648
Weighted residual factors for all reflections included in the refinement	0.0666
Goodness-of-fit parameter for all reflections included in the refinement	1.074
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
289498 (current)	2024-02-04	cif/ Updating files of 7714697 Original log message: Adding full bibliography for 7714697.cif.	7714697.cif
288288	2023-12-14	cif/ Adding structures of 7714697 via cif-deposit CGI script.	7714697.cif