Crystallography Open Database

Information card for entry 7240002

Preview

Coordinates	7240002.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H7 Cl2 N2 O3 Re
Calculated formula	C13 H7 Cl2 N2 O3 Re
SMILES	[Re]1(Cl)(C#[O])([n]2cc(Cl)ccc2c2[n]1cccc2)(C#[O])C#[O]
Title of publication	Rhenium(i) complexation‒dissociation strategy for synthesising fluorine-18 labelled pyridine bidentate radiotracers
Authors of publication	Klenner, Mitchell A.; Zhang, Bo; Ciancaleoni, Gianluca; Howard, James K.; Maynard-Casely, Helen E.; Clegg, Jack K.; Massi, Massimiliano; Fraser, Benjamin H.; Pascali, Giancarlo
Journal of publication	RSC Advances
Year of publication	2020
Journal volume	10
Journal issue	15
Pages of publication	8853 - 8865
a	11.318 ± 0.002 Å
b	12.872 ± 0.003 Å
c	15.669 ± 0.003 Å
α	102.17 ± 0.03°
β	99.94 ± 0.03°
γ	102.5 ± 0.03°
Cell volume	2120.8 ± 0.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0389
Residual factor for significantly intense reflections	0.0382
Weighted residual factors for significantly intense reflections	0.0959
Weighted residual factors for all reflections included in the refinement	0.0975
Goodness-of-fit parameter for all reflections included in the refinement	1.114
Diffraction radiation wavelength	0.7108 Å
Diffraction radiation type	Synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
258106 (current)	2020-10-06	cif/ Updating files of 7239999, 7240000, 7240001, 7240002, 7240003 Original log message: Adding full bibliography for 7239999--7240003.cif.	7240002.cif
248566	2020-02-29	cif/ Adding structures of 7239999, 7240000, 7240001, 7240002, 7240003 via cif-deposit CGI script.	7240002.cif