Crystallography Open Database

Information card for entry 1572762

Preview

Coordinates	1572762.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H32.82 N6 O9 Sc
Calculated formula	C27 H32.818 N6 O9 Sc
Title of publication	Charting the coordinative landscape of the <sup>18</sup>F-Sc/<sup>44</sup>Sc/<sup>177</sup>Lu triad with the tri-aza-cyclononane (tacn) scaffold.
Authors of publication	Kelderman, Cormac A. A.; Glaser, Owen M.; Whetter, Jennifer N.; Aluicio-Sarduy, Eduardo; Mixdorf, Jason C.; Sanders, Kyana M.; Guzei, Ilia A.; Barnhart, Todd E.; Engle, Jonathan W.; Boros, Eszter
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	43
Pages of publication	17927 - 17936
a	7.9195 ± 0.0006 Å
b	11.7007 ± 0.0011 Å
c	14.6519 ± 0.0015 Å
α	90°
β	98.998 ± 0.008°
γ	90°
Cell volume	1341 ± 0.2 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	7
Hermann-Mauguin space group symbol	P 1 n 1
Hall space group symbol	P -2yac
Residual factor for all reflections	0.0473
Residual factor for significantly intense reflections	0.0441
Weighted residual factors for significantly intense reflections	0.1105
Weighted residual factors for all reflections included in the refinement	0.113
Goodness-of-fit parameter for all reflections included in the refinement	1.063
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Diffraction radiation X-ray symbol	K-L~3~
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
296373 (current)	2024-12-06	cif/ Updating files of 1572762 Original log message: Adding full bibliography for 1572762.cif.	1572762.cif
295023	2024-10-04	cif/ Adding structures of 1572762 via cif-deposit CGI script.	1572762.cif