Crystallography Open Database

Information card for entry 7210187

Preview

Coordinates	7210187.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H20 Br I4 S12
Calculated formula	C22 H20 Br I4 S12
SMILES	C1(SC(=C(I)S1)I)=C1SC2=C(S[C@@H](C[C@H](S2)C)C)S1.[Br-].C1(SC(=C(I)S1)I)=C1SC2=C(S[C@@H](C[C@H](S2)C)C)S1
Title of publication	Toward chiral conductors: combining halogen bonding ability and chirality within a single tetrathiafulvalene molecule
Authors of publication	Lieffrig, Julien; Pennec, Ronan Le; Jeannin, Olivier; Auban-Senzier, Pascale; Fourmigué, Marc
Journal of publication	CrystEngComm
Year of publication	2013
Journal volume	15
Journal issue	22
Pages of publication	4408
a	9.6691 ± 0.0004 Å
b	26.5929 ± 0.0006 Å
c	14.676 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	3773.6 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	21
Hermann-Mauguin space group symbol	C 2 2 2
Hall space group symbol	C 2 2
Residual factor for all reflections	0.0558
Residual factor for significantly intense reflections	0.0294
Weighted residual factors for significantly intense reflections	0.0535
Weighted residual factors for all reflections included in the refinement	0.0614
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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
180432 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/01.	7210187.cif
87053	2013-07-13	cif/ Adding structures of 7210185, 7210186, 7210187 via cif-deposit CGI script.	7210187.cif