Crystallography Open Database

Information card for entry 7127978

Preview

Coordinates	7127978.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H53 Gd N4 Na O20.5
Calculated formula	C23 H44 Gd N4 Na O20.5
Title of publication	H-Bonding and intramolecular catalysis of proton exchange affect the CEST properties of Eu<sup>III</sup> complexes with HP-DO3A-like ligands.
Authors of publication	Baroni, Simona; Carnovale, Irene Maria; Carrera, Carla; Boccalon, Mariangela; Guidolin, Nicol; Demitri, Nicola; Lattuada, Luciano; Tedoldi, Fabio; Baranyai, Zsolt; Aime, Silvio
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2021
Journal volume	57
Journal issue	26
Pages of publication	3287 - 3290
a	17.55 ± 0.004 Å
b	17.234 ± 0.003 Å
c	24.922 ± 0.005 Å
α	90°
β	106.01 ± 0.03°
γ	90°
Cell volume	7245 ± 3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0283
Residual factor for significantly intense reflections	0.0275
Weighted residual factors for significantly intense reflections	0.0754
Weighted residual factors for all reflections included in the refinement	0.0756
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation wavelength	0.7 Å
Diffraction radiation type	Synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
263633 (current)	2021-04-05	cif/ Updating files of 7127978, 7127979 Original log message: Adding full bibliography for 7127978--7127979.cif.	7127978.cif
262138	2021-02-23	cif/ Adding structures of 7127978, 7127979 via cif-deposit CGI script.	7127978.cif