Crystallography Open Database

Information card for entry 7052754

Preview

Coordinates	7052754.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(S,S,S,S)-TMBEDT-TTF TRISPHAT
Formula	C36 H22 Cl12 N2 O6 P S8
Calculated formula	C36 H22 Cl12 N2 O6 P S8
SMILES	S1C2=C(S[C@H]([C@@H]1C)C)SC(S2)=C1SC2=C(S1)S[C@H]([C@@H](S2)C)C.[P]123(Oc4c(O1)c(Cl)c(Cl)c(Cl)c4Cl)(Oc1c(O2)c(Cl)c(Cl)c(Cl)c1Cl)Oc1c(O3)c(Cl)c(Cl)c(Cl)c1Cl.CC#N.CC#N
Title of publication	Radical cation salts of BEDT-TTF, enantiopure tetramethyl-BEDT-TTF, and TTF-Oxazoline (TTF-Ox) donors with the homoleptic TRISPHAT anion
Authors of publication	Riobé, François; Piron, Flavia; Réthoré, Céline; Madalan, Augustin M.; Gómez-García, Carlos J.; Lacour, Jérôme; Wallis, John D.; Avarvari, Narcis
Journal of publication	New Journal of Chemistry
Year of publication	2011
Journal volume	35
Journal issue	10
Pages of publication	2279
a	11.5872 ± 0.0008 Å
b	14.1039 ± 0.0017 Å
c	17.104 ± 0.002 Å
α	76.726 ± 0.008°
β	89.191 ± 0.007°
γ	67.221 ± 0.007°
Cell volume	2499.6 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.1296
Residual factor for significantly intense reflections	0.0522
Weighted residual factors for significantly intense reflections	0.0827
Weighted residual factors for all reflections included in the refinement	0.1034
Goodness-of-fit parameter for all reflections included in the refinement	1.014
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
180081 (current)	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/27.	7052754.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	7052754.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7052754.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7052754.cif
28149	2011-10-13	../uploads/cif-deposit/cod/cif Adding structures of 7052751, 7052752, 7052753, 7052754, 7052755 via cif-deposit CGI script.	7052754.cif