Crystallography Open Database

Information card for entry 7035048

Preview

Coordinates	7035048.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H60 N2 O6 S2 W
Calculated formula	C44 H60 N2 O6 S2 W
SMILES	[W]1234(SC(C(=O)OCC)=C(S1)C(=O)OCC)Oc1c(cc(cc1C[N]3(Cc1cc(cc(c1O2)C(C)(C)C)C(C)(C)C)Cc1[n]4cccc1)C(C)(C)C)C(C)(C)C
Title of publication	Aminobisphenolate supported tungsten disulphido and dithiolene complexes.
Authors of publication	Salojärvi, E; Peuronen, A.; Sillanpää, R; Damlin, P.; Kivelä, H; Lehtonen, A.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2015
Journal volume	44
Journal issue	20
Pages of publication	9409 - 9416
a	10.06798 ± 0.00012 Å
b	16.8748 ± 0.0002 Å
c	26.8615 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	4563.64 ± 0.1 Å³
Cell temperature	123.01 ± 0.1 K
Ambient diffraction temperature	123.01 ± 0.1 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0241
Residual factor for significantly intense reflections	0.0232
Weighted residual factors for significantly intense reflections	0.0596
Weighted residual factors for all reflections included in the refinement	0.0602
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
138675 (current)	2015-06-07	cif/ Updating files of 7035048, 7035049, 7035050, 7035051, 7035052 Original log message: Adding full bibliography for 7035048--7035052.cif.	7035048.cif
135927	2015-05-09	cif/ Adding structures of 7035048, 7035049, 7035050, 7035051, 7035052 via cif-deposit CGI script.	7035048.cif