Crystallography Open Database

Information card for entry 7239999

Preview

Coordinates	7239999.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H8 N3 O6 Re
Calculated formula	C14 H8 N3 O6 Re
SMILES	[Re]1(Oc2c3[n]1cccc3c(N(=O)=O)cc2)([N]#CC)(C#[O])(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	13.0671 ± 0.0004 Å
b	15.9871 ± 0.0005 Å
c	7.5731 ± 0.0002 Å
α	90°
β	96.415 ± 0.003°
γ	90°
Cell volume	1572.15 ± 0.08 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 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	0.0444
Residual factor for significantly intense reflections	0.039
Weighted residual factors for significantly intense reflections	0.094
Weighted residual factors for all reflections included in the refinement	0.0969
Goodness-of-fit parameter for all reflections included in the refinement	1.01
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
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.	7239999.cif
248566	2020-02-29	cif/ Adding structures of 7239999, 7240000, 7240001, 7240002, 7240003 via cif-deposit CGI script.	7239999.cif