Crystallography Open Database

Information card for entry 7036548

Preview

Coordinates	7036548.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(NEt4)2[W2O5(1,2-S2-3-t-BuNHCOC6H3)2]-2Et2O
Formula	C46 H86 N4 O9 S4 W2
Calculated formula	C46 H86 N4 O9 S4 W2
SMILES	N(C(=O)c1c2c(ccc1)S[W](=O)(=O)(S2)O[W]1(=O)(=O)Sc2c(c(ccc2)C(=O)NC(C)(C)C)S1)C(C)(C)C.[N+](CC)(CC)(CC)CC.O(CC)CC.[N+](CC)(CC)(CC)CC.O(CC)CC
Title of publication	Significant differences of monooxotungsten(iv) and dioxotungsten(vi) benzenedithiolates containing two intramolecular NHS hydrogen bonds from molybdenum analogues.
Authors of publication	Okamura, A Taka-Aki; Omi, Yui; Fujii, Manami; Tatsumi, Miki; Onitsuka, Kiyotaka
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2015
Journal volume	44
Journal issue	41
Pages of publication	18090 - 18100
a	17.9606 ± 0.0014 Å
b	8.7047 ± 0.0008 Å
c	18.3212 ± 0.0014 Å
α	90°
β	91.438 ± 0.005°
γ	90°
Cell volume	2863.5 ± 0.4 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 K
Number of distinct elements	6
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	0.042
Residual factor for significantly intense reflections	0.0293
Weighted residual factors for significantly intense reflections	0.0424
Weighted residual factors for all reflections included in the refinement	0.0437
Goodness-of-fit parameter for all reflections included in the refinement	0.858
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
171187 (current)	2015-12-09	cif/ Updating files of 7036546, 7036547, 7036548 Original log message: Adding full bibliography for 7036546--7036548.cif.	7036548.cif
156713	2015-09-17	cif/ Adding structures of 7036546, 7036547, 7036548 via cif-deposit CGI script.	7036548.cif