Crystallography Open Database

Information card for entry 4118025

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Coordinates	4118025.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[TcN(HLPh)2Ph2]
Chemical name	Bis(1,3,4-Triphenyl-1,2,4-triazol-5-yliden)nitridodiphenyl- technetium(V) benzene solvate
Formula	C58 H46 N7 Tc
Calculated formula	C58 H46 N7 Tc
SMILES	c1(ccccc1)[Tc](=C1N(c2ccccc2)N=C(c2ccccc2)N1c1ccccc1)(c1ccccc1)(#N)=C1N(c2ccccc2)N=C(c2ccccc2)N1c1ccccc1.c1ccccc1
Title of publication	Aryl and NHC Compounds of Technetium and Rhenium
Authors of publication	Elisabeth Oehlke; Shushu Kong; Pawel Arciszewski; Swantje Wiebalck; Ulrich Abram
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	9118 - 9121
a	18.331 ± 0.002 Å
b	9.233 ± 0.002 Å
c	27.035 ± 0.002 Å
α	90°
β	99.5 ± 0.01°
γ	90°
Cell volume	4512.9 ± 1.2 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	4
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	0.1259
Residual factor for significantly intense reflections	0.0509
Weighted residual factors for significantly intense reflections	0.0711
Weighted residual factors for all reflections included in the refinement	0.0889
Goodness-of-fit parameter for all reflections included in the refinement	0.828
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
178951 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/80.	4118025.cif
171491	2015-12-13	cif/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_systematic tag values in multiple entries in range 4.	4118025.cif
75170	2013-03-08	cif/ Adding structures of 4118025 via cif-deposit CGI script.	4118025.cif