Crystallography Open Database

Information card for entry 1572171

Preview

Coordinates	1572171.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H36 B2 F6 I6 N6
Calculated formula	C22 H36 B2 F6 I6 N6
SMILES	I[I-]I.II.[I-].[B](F)(F)(F)C[NH+]1CCN(CC[NH+](CCN(CC1)Cc1[nH+]cccc1)C[B](F)(F)F)Cc1[nH+]cccc1
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	12.8808 ± 0.0005 Å
b	12.9692 ± 0.0005 Å
c	13.6306 ± 0.0005 Å
α	75.784 ± 0.003°
β	67.305 ± 0.003°
γ	60.961 ± 0.003°
Cell volume	1831.85 ± 0.14 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 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	0.0984
Residual factor for significantly intense reflections	0.0541
Weighted residual factors for significantly intense reflections	0.1187
Weighted residual factors for all reflections included in the refinement	0.1381
Goodness-of-fit parameter for all reflections included in the refinement	1.002
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
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.	1572171.cif
293539	2024-07-26	cif/ Adding structures of 1572170, 1572171, 1572172 via cif-deposit CGI script.	1572171.cif