Crystallography Open Database

Information card for entry 4350811

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Coordinates	4350811.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Dibromo-tricarbonyl-(1,4,6-trimethylpyrimidine-2-thione-κN^3^,κS)- tungsten(II) acetone solvate
Formula	C13 H16 Br2 N2 O4 S W
Calculated formula	C10 H10 Br2 N2 O3 S W
SMILES	[W]1(Br)(Br)([S]=c2[n]1c(cc(C)n2C)C)(C#[O])(C#[O])C#[O]
Title of publication	Synthesis, structure and properties of the mixed-ligand tungsten(II) complex [WBr2(CO)3(tmpymt)] (tmpymt = 1,4,6-trimethylpyrimidine-2-thione)
Authors of publication	Falcomer, Viviane A.S.; Lemos, Sebastião S.; Politi, José R.S.; Casagrande, Gleison A.; Lang, Ernesto S.; Burrow, Robert A.
Journal of publication	Inorganic Chemistry Communications
Year of publication	2009
Journal volume	12
Journal issue	6
Pages of publication	580 - 582
a	21.7064 ± 0.0007 Å
b	21.7064 ± 0.0007 Å
c	7.3386 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	3457.7 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	85
Hermann-Mauguin space group symbol	P 4/n :2
Hall space group symbol	-P 4a
Residual factor for all reflections	0.0368
Residual factor for significantly intense reflections	0.0249
Weighted residual factors for significantly intense reflections	0.0503
Weighted residual factors for all reflections included in the refinement	0.0529
Goodness-of-fit parameter for all reflections included in the refinement	1.07
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
272316 (current)	2022-01-28	cif/ Adding structures of 4350811 via cif-deposit CGI script.	4350811.cif