Crystallography Open Database

Information card for entry 4121177

Preview

Coordinates	4121177.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[TcO2(L2)2]ClxH2O
Formula	C18 H28 Cl N8 O4 Tc
Calculated formula	C18 H28 Cl N8 O4 Tc
SMILES	O=[Tc]12(=C3N(C)C=CN3CN3C=1N(C=C3)C)(=C1N(C)C=CN1CN1C=2N(C=C1)C)=O.[Cl-].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	12.8951 ± 0.0007 Å
b	10.5795 ± 0.0004 Å
c	18.3405 ± 0.0009 Å
α	90°
β	106.496 ± 0.004°
γ	90°
Cell volume	2399.1 ± 0.2 Å³
Cell temperature	183 ± 2 K
Ambient diffraction temperature	183 ± 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	0.0388
Residual factor for significantly intense reflections	0.0328
Weighted residual factors for significantly intense reflections	0.0888
Weighted residual factors for all reflections included in the refinement	0.0984
Goodness-of-fit parameter for all reflections included in the refinement	1.266
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
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.	4121177.cif
107354	2014-03-18	cif/ Adding structures of 4121177 via cif-deposit CGI script.	4121177.cif