Crystallography Open Database

Information card for entry 7210185

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Structure parameters

Formula	C11 H10 I2 S6
Calculated formula	C11 H10 I2 S6
SMILES	IC1=C(I)S/C(=C\2SC3=C(S2)S[C@@H](C[C@H](S3)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	6.5711 ± 0.0002 Å
b	7.2502 ± 0.0002 Å
c	19.0229 ± 0.0005 Å
α	90°
β	99.665 ± 0.001°
γ	90°
Cell volume	893.42 ± 0.04 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0373
Residual factor for significantly intense reflections	0.026
Weighted residual factors for significantly intense reflections	0.0495
Weighted residual factors for all reflections included in the refinement	0.053
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7210185.cif
180432	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.	7210185.cif
87053	2013-07-13	cif/ Adding structures of 7210185, 7210186, 7210187 via cif-deposit CGI script.	7210185.cif