Crystallography Open Database

Information card for entry 1573991

Preview

Coordinates	1573991.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H13 N2 O4 Re S2
Calculated formula	C8 H13 N2 O4 Re S2
SMILES	[Re]123(SCCN2C(=O)C[N]3(CCS1)CC(=O)O)=O
Title of publication	Cysteine-selective [<sup>188</sup>Re]Re(v) radiolabelling of a Nanobody® for targeted radionuclide therapy using a "chelate-then-click" approach.
Authors of publication	Melis, Diana R.; Segers, Charlotte; Wellens, Jasmien; Van de Voorde, Michiel; Blacque, Olivier; Ooms, Maarten; Gasser, Gilles; Opsomer, Tomas
Journal of publication	Chemical science
Year of publication	2025
Journal volume	16
Journal issue	14
Pages of publication	6089 - 6098
a	27.8226 ± 0.0004 Å
b	20.249 ± 0.0003 Å
c	8.86174 ± 0.00014 Å
α	90°
β	90°
γ	90°
Cell volume	4992.53 ± 0.13 Å³
Cell temperature	160 ± 0.1 K
Ambient diffraction temperature	160 ± 0.1 K
Number of distinct elements	6
Space group number	43
Hermann-Mauguin space group symbol	F d d 2
Hall space group symbol	F 2 -2d
Residual factor for all reflections	0.0298
Residual factor for significantly intense reflections	0.0298
Weighted residual factors for significantly intense reflections	0.0752
Weighted residual factors for all reflections included in the refinement	0.0753
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
298785 (current)	2025-04-05	cif/ Updating files of 1573990, 1573991 Original log message: Adding full bibliography for 1573990--1573991.cif.	1573991.cif
297883	2025-02-27	cif/ Adding structures of 1573990, 1573991 via cif-deposit CGI script.	1573991.cif