Crystallography Open Database

Information card for entry 4088401

Preview

Coordinates	4088401.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H41 N7 Ni O6 S
Calculated formula	C39 H41 N7 Ni O6 S
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	37.9478 ± 0.0015 Å
b	9.6576 ± 0.0004 Å
c	20.4981 ± 0.0008 Å
α	90°
β	95.0533 ± 0.0013°
γ	90°
Cell volume	7483 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0869
Residual factor for significantly intense reflections	0.0554
Weighted residual factors for significantly intense reflections	0.1066
Weighted residual factors for all reflections included in the refinement	0.1191
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
237544 (current)	2019-11-24	cif/ Adding structures of 4088401 via cif-deposit CGI script.	4088401.cif