Crystallography Open Database

Information card for entry 4088400

Preview

Coordinates	4088400.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C84 H77.5 K N12 Ni4 O25.5 S4
Calculated formula	C84 H77.5 K N12 Ni4 O25.5 S4
Title of publication	A Transmetalation Reaction Enables the Synthesis of [<sup>18</sup>F]5-Fluorouracil from [<sup>18</sup>F]Fluoride for Human PET Imaging.
Authors of publication	Hoover, Andrew J.; Lazari, Mark; Ren, Hong; Narayanam, Maruthi Kumar; Murphy, Jennifer M.; van Dam, R. Michael; Hooker, Jacob M.; Ritter, Tobias
Journal of publication	Organometallics
Year of publication	2016
Journal volume	35
Journal issue	7
Pages of publication	1008 - 1014
a	16.705 ± 0.003 Å
b	16.794 ± 0.003 Å
c	18.748 ± 0.004 Å
α	86.637 ± 0.004°
β	66.457 ± 0.004°
γ	68.899 ± 0.004°
Cell volume	4476.2 ± 1.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1557
Residual factor for significantly intense reflections	0.0742
Weighted residual factors for significantly intense reflections	0.1666
Weighted residual factors for all reflections included in the refinement	0.1811
Goodness-of-fit parameter for all reflections included in the refinement	0.848
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
237542 (current)	2019-11-24	cif/ Adding structures of 4088400 via cif-deposit CGI script.	4088400.cif