Crystallography Open Database

Information card for entry 7214387

Preview

Coordinates	7214387.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H32 As F6 S16
Calculated formula	C28 H32 As F6 S16
SMILES	S1[C@@H](C)[C@@H](SC2=C1SC(S2)=C1SC2=C(S1)S[C@H]([C@@H](S2)C)C)C.S1[C@@H](C)[C@@H](SC2=C1SC(S2)=C1SC2=C(S1)S[C@H]([C@@H](S2)C)C)C.F[As](F)(F)(F)([F-])F
Title of publication	Charge transfer complexes and radical cation salts of chiral methylated organosulfur donors
Authors of publication	Yang, Songjie; Pop, Flavia; Melan, Caroline; Brooks, Andrew C.; Martin, Lee; Horton, Peter; Auban-Senzier, Pascale; Rikken, Geert L. J. A.; Avarvari, Narcis; Wallis, John D.
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	19
Pages of publication	3906
a	6.9166 ± 0.0001 Å
b	8.1526 ± 0.0005 Å
c	19.4288 ± 0.0011 Å
α	83.25 ± 0.005°
β	84.511 ± 0.003°
γ	71.107 ± 0.003°
Cell volume	1027.41 ± 0.09 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0588
Residual factor for significantly intense reflections	0.0418
Weighted residual factors for significantly intense reflections	0.0941
Weighted residual factors for all reflections included in the refinement	0.1021
Goodness-of-fit parameter for all reflections included in the refinement	1.078
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7214387.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 {}'	7214387.cif
109528	2014-04-16	cif/ Adding structures of 7214387, 7214388, 7214389, 7214390, 7214391, 7214392, 7214393, 7214394, 7214395, 7214396, 7214397, 7214398 via cif-deposit CGI script.	7214387.cif