Crystallography Open Database

Information card for entry 4308263

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Coordinates	4308263.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	TcClPPh3(PhCONCSNPh2)
Chemical name	Bis(N-benzoyl-N',N-diphenylthioureato)chloro(triphenylphosphine)technetium(III) x MeOH
Formula	C59 H49 Cl N4 O3 P S2 Tc
Calculated formula	C59 H49 Cl N4 O3 P S2 Tc
SMILES	[Tc]12(Cl)([S]=C(N=C(O1)c1ccccc1)N(c1ccccc1)c1ccccc1)([S]=C(N=C(O2)c1ccccc1)N(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1.CO
Title of publication	Rhenium and Technetium Complexes with N,N-Dialkyl-N'-benzoylthioureas
Authors of publication	Nguyen Hung Huy; Ulrich Abram
Journal of publication	Inorganic Chemistry
Year of publication	2007
Journal volume	46
Pages of publication	5310 - 5319
a	12.729 ± 0.005 Å
b	13.286 ± 0.005 Å
c	17.181 ± 0.005 Å
α	73.34 ± 0.01°
β	80.07 ± 0.01°
γ	89.27 ± 0.01°
Cell volume	2739.9 ± 1.7 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1619
Residual factor for significantly intense reflections	0.0695
Weighted residual factors for significantly intense reflections	0.0947
Weighted residual factors for all reflections included in the refinement	0.1185
Goodness-of-fit parameter for all reflections included in the refinement	0.839
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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