Crystallography Open Database

Information card for entry 4348360

Preview

Coordinates	4348360.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C104 H228 N16 O54 P12 Y4
Calculated formula	C104 H224 N16 O54 P12 Y4
Title of publication	Pyclen Tri-n-butylphosphonate Ester as Potential Chelator for Targeted Radiotherapy: From Yttrium(III) Complexation to (90)Y Radiolabeling.
Authors of publication	Le Fur, Mariane; Beyler, Maryline; Lepareur, Nicolas; Fougère, Olivier; Platas-Iglesias, Carlos; Rousseaux, Olivier; Tripier, Raphaël
Journal of publication	Inorganic chemistry
Year of publication	2016
Journal volume	55
Journal issue	16
Pages of publication	8003 - 8012
a	14.29 ± 0.0004 Å
b	16.5673 ± 0.0005 Å
c	18.7158 ± 0.0005 Å
α	116.106 ± 0.001°
β	94.895 ± 0.001°
γ	104.175 ± 0.001°
Cell volume	3761.66 ± 0.19 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.095
Residual factor for significantly intense reflections	0.0562
Weighted residual factors for significantly intense reflections	0.1244
Weighted residual factors for all reflections included in the refinement	0.1422
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation probe	x-ray
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
232886 (current)	2019-11-23	cif/ Adding structures of 4348360, 4348361, 4348362 via cif-deposit CGI script.	4348360.cif