Crystallography Open Database

Information card for entry 2021687

2021686 << 2021687 >> 2021688

Preview

Coordinates	2021687.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	<i>cis</i>-[2,2-Bis(3,5-dimethylpyrazolyl)-1,1-diphenylethanolato]chloridodioxidotungsten(VI) tetrahydrofuran monosolvate
Formula	C28 H33 Cl N4 O4 W
Calculated formula	C28 H33 Cl N4 O4 W
SMILES	[W]12(Cl)(OC(C(n3[n]1c(cc3C)C)n1[n]2c(cc1C)C)(c1ccccc1)c1ccccc1)(=O)=O.O1CCCC1
Title of publication	The heteroscorpionate ligand 2,2-bis(3,5-dimethylpyrazol-1-yl)-1,1-diphenylethanol and an easy preparation of its tungsten complex
Authors of publication	Böhme, Uwe; Schwarzer, Anke; Günther, Betty
Journal of publication	Acta Crystallographica Section C
Year of publication	2019
Journal volume	75
Journal issue	7
a	9.3157 ± 0.0006 Å
b	8.4063 ± 0.0003 Å
c	17.4678 ± 0.001 Å
α	90°
β	93.222 ± 0.005°
γ	90°
Cell volume	1365.75 ± 0.13 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 K
Number of distinct elements	6
Space group number	7
Hermann-Mauguin space group symbol	P 1 c 1
Hall space group symbol	P -2yc
Residual factor for all reflections	0.0273
Residual factor for significantly intense reflections	0.0238
Weighted residual factors for significantly intense reflections	0.0519
Weighted residual factors for all reflections included in the refinement	0.0545
Goodness-of-fit parameter for all reflections included in the refinement	1.083
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
216559 (current)	2019-06-26	cif/ hkl/ Adding structures of 2021686, 2021687 via cif-deposit CGI script.	2021687.cif