Crystallography Open Database

Information card for entry 2004935

2004934 << 2004935 >> 2004936

Preview

Coordinates	2004935.cif
Original IUCr paper	HTML

Structure parameters

Common name	(Me~3~TTF)~2~C(OH)Me
Chemical name	[1,1'-bis(3',4,4'-trimethyl-tetrathiafulvalen-3-yl)] hemi-ethanol solvate
Formula	C21 H25 O1.5 S8
Calculated formula	C22 H22 O2 S8
SMILES	S1C(SC(=C1C)C)=C1SC(=C(S1)C(C1=C(SC(S1)=C1SC(=C(S1)C)C)C)(C)O)C.OCC
Title of publication	1,1-Bis(3',4,4'-trimethyltetrathiafulvalen-3-yl)ethanol Ethanol Hemisolvate; a New Bifunctional π-Donor Molecule
Authors of publication	Dolbecq, A.; Fourmigué, M.; Batail, P.
Journal of publication	Acta Crystallographica Section C
Year of publication	1996
Journal volume	52
Journal issue	6
Pages of publication	1543 - 1545
a	7.802 ± 0.003 Å
b	12.138 ± 0.002 Å
c	14.748 ± 0.002 Å
α	95.77 ± 0.01°
β	99.33 ± 0.02°
γ	104.28 ± 0.02°
Cell volume	1321.1 ± 0.6 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.094
Residual factor for significantly intense reflections	0.053
Weighted residual factors for all reflections	0.081
Weighted residual factors for significantly intense reflections	0.057
Goodness-of-fit parameter for all reflections	1.527
Goodness-of-fit parameter for significantly intense reflections	1.373
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Version history is temporarily not available due to server issues.