Crystallography Open Database

Information card for entry 4121179

Preview

Coordinates	4121179.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[99TcOCl(L2)2](PF6)2
Formula	C18 H24 Cl F12 N8 O P2 Tc
Calculated formula	C18 H24 Cl F12 N8 O P2 Tc
Title of publication	Toward Organometallic 99mTc Imaging Agents: Synthesis of Water-Stable 99Tc-NHC Complexes
Authors of publication	Michael Benz; Bernhard Spingler; Roger Alberto; Henrik Braband
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	17566 - 17572
a	10.9223 ± 0.0005 Å
b	11.4201 ± 0.0004 Å
c	12.9602 ± 0.0006 Å
α	83.541 ± 0.003°
β	87.715 ± 0.004°
γ	62.811 ± 0.004°
Cell volume	1428.7 ± 0.12 Å³
Cell temperature	183 ± 2 K
Ambient diffraction temperature	183 ± 2 K
Number of distinct elements	8
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.053
Residual factor for significantly intense reflections	0.0447
Weighted residual factors for significantly intense reflections	0.0945
Weighted residual factors for all reflections included in the refinement	0.1013
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
179013 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/11.	4121179.cif
107356	2014-03-18	cif/ Adding structures of 4121179 via cif-deposit CGI script.	4121179.cif