Crystallography Open Database

Information card for entry 1544780

Preview

Coordinates	1544780.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H32.72 N4 O12.36 Zr
Calculated formula	C16 H28.52 N4 O12.36 Zr
Title of publication	Zirconium tetraazamacrocycle complexes display extraordinary stability and provide a new strategy for zirconium-89-based radiopharmaceutical development.
Authors of publication	Pandya, Darpan N.; Bhatt, Nikunj; Yuan, Hong; Day, Cynthia S.; Ehrmann, Brandie M.; Wright, Marcus; Bierbach, Ulrich; Wadas, Thaddeus J.
Journal of publication	Chemical science
Year of publication	2017
Journal volume	8
Journal issue	3
Pages of publication	2309 - 2314
a	13.0201 ± 0.0018 Å
b	13.0201 ± 0.0018 Å
c	13.1802 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	2234.3 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	103
Hermann-Mauguin space group symbol	P 4 c c
Hall space group symbol	P 4 -2c
Residual factor for all reflections	0.05
Residual factor for significantly intense reflections	0.0432
Weighted residual factors for significantly intense reflections	0.1061
Weighted residual factors for all reflections included in the refinement	0.1119
Goodness-of-fit parameter for all reflections included in the refinement	1.067
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
196359 (current)	2017-05-06	cif/ Updating files of 1544780 Original log message: Adding full bibliography for 1544780.cif.	1544780.cif
193730	2017-03-05	cif/ Updating files of 1544780 Original log message: Adding full bibliography for 1544780.cif.	1544780.cif
189109	2016-12-14	cif/ Adding structures of 1544780 via cif-deposit CGI script.	1544780.cif