Crystallography Open Database

Information card for entry 1572170

Preview

Coordinates	1572170.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H34 B2 F6 N6
Calculated formula	C22 H34 B2 F6 N6
Title of publication	A versatile fluorinated azamacrocyclic chelator enabling <sup>18</sup>F PET or <sup>19</sup>F MRI: a first step towards new multimodal and smart contrast agents.
Authors of publication	Sire, Charline; Meneyrol, Vincent; Saffon-Merceron, Nathalie; Terreno, Enzo; Garello, Francesca; Tei, Lorenzo; Jestin, Emmanuelle; Tripier, Raphaël; Troadec, Thibault
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	33
Pages of publication	13550 - 13557
a	11.5578 ± 0.0008 Å
b	15.0808 ± 0.001 Å
c	15.1865 ± 0.0008 Å
α	90°
β	109.789 ± 0.002°
γ	90°
Cell volume	2490.7 ± 0.3 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	5
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	0.0752
Residual factor for significantly intense reflections	0.0511
Weighted residual factors for significantly intense reflections	0.1152
Weighted residual factors for all reflections included in the refinement	0.1321
Goodness-of-fit parameter for all reflections included in the refinement	1.011
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
294470 (current)	2024-09-06	cif/ Updating files of 1572170, 1572171, 1572172 Original log message: Adding full bibliography for 1572170--1572172.cif.	1572170.cif
293539	2024-07-26	cif/ Adding structures of 1572170, 1572171, 1572172 via cif-deposit CGI script.	1572170.cif