Crystallography Open Database

Information card for entry 4121178

Preview

Coordinates	4121178.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[TcO2(L2)2](PF6)xH2O
Formula	C18 H26 F6 N8 O3 P Tc
Calculated formula	C18 H26 F6 N8 O3 P Tc
SMILES	[P](F)(F)(F)(F)(F)[F-].O=[Tc]12(=C3N(C)C=CN3CN3C=1N(C=C3)C)(=C1N(C)C=CN1CN1C=2N(C=C1)C)=O.O
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	9.764 ± 0.001 Å
b	8.2135 ± 0.0006 Å
c	15.6688 ± 0.0015 Å
α	90°
β	90.694 ± 0.008°
γ	90°
Cell volume	1256.5 ± 0.2 Å³
Cell temperature	183 ± 2 K
Ambient diffraction temperature	183 ± 2 K
Number of distinct elements	7
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/c 1
Hall space group symbol	-P 2yc
Residual factor for all reflections	0.0657
Residual factor for significantly intense reflections	0.0496
Weighted residual factors for significantly intense reflections	0.1202
Weighted residual factors for all reflections included in the refinement	0.1278
Goodness-of-fit parameter for all reflections included in the refinement	1.118
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
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.	4121178.cif
107355	2014-03-18	cif/ Adding structures of 4121178 via cif-deposit CGI script.	4121178.cif