Crystallography Open Database

Information card for entry 7036547

Preview

Coordinates	7036547.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(NEt4)2[W(S2C6H3CONH-t-Bu)3]-H2O
Formula	C49 H81 N5 O4 S6 W
Calculated formula	C49 H79 N5 O4 S6 W
SMILES	[W]123(Sc4c(S1)c(ccc4)C(=O)NC(C)(C)C)(Sc1c(S2)c(ccc1)C(=O)NC(C)(C)C)Sc1c(S3)c(ccc1)C(=O)NC(C)(C)C.O.[N+](CC)(CC)(CC)CC.[N+](CC)(CC)(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	21.3866 ± 0.0005 Å
b	18.6641 ± 0.0004 Å
c	29.515 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	11781.3 ± 0.9 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 K
Number of distinct elements	6
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.1055
Residual factor for significantly intense reflections	0.0781
Weighted residual factors for significantly intense reflections	0.1415
Weighted residual factors for all reflections included in the refinement	0.1503
Goodness-of-fit parameter for all reflections included in the refinement	1.114
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.	7036547.cif
156713	2015-09-17	cif/ Adding structures of 7036546, 7036547, 7036548 via cif-deposit CGI script.	7036547.cif