Crystallography Open Database

Information card for entry 4118026

Preview

Coordinates	4118026.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[ReNPh(LPh)(LPh-H)]
Chemical name	Diphenyl(1,3,4-Triphenyl-1,2,4-triazol-5-yliden-C)(1,3,4-Triphenyl-1,2,4- triazol-5-ylidenato-C,C)nitridotechnetium(V)
Formula	C46 H34 N7 Re
Calculated formula	C46 H34 N7 Re
SMILES	[Re]1(#N)(=C2N(C(=NN2c2ccccc2)c2ccccc2)c2ccccc2)(=C2N(C(=NN2c2ccccc12)c1ccccc1)c1ccccc1)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	12.383 ± 0.001 Å
b	16.239 ± 0.001 Å
c	21.731 ± 0.002 Å
α	90°
β	121.27 ± 0.01°
γ	90°
Cell volume	3735 ± 0.6 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1632
Residual factor for significantly intense reflections	0.0523
Weighted residual factors for significantly intense reflections	0.0679
Weighted residual factors for all reflections included in the refinement	0.0895
Goodness-of-fit parameter for all reflections included in the refinement	0.776
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.	4118026.cif
75171	2013-03-08	cif/ Adding structures of 4118026 via cif-deposit CGI script.	4118026.cif