Crystallography Open Database

Information card for entry 7231923

7231922 << 7231923 >> 7231924

Preview

Coordinates	7231923.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H6 I3 N S6
Calculated formula	C13 H6 I3 N S6
Title of publication	A 4-cyanobenzene-ethylenedithio-TTF electron donor and its (1 : 1) triiodide radical cation salt; isomer effects in C‒N⋯H‒C interactions
Authors of publication	Lopes, Gonçalo; da Gama, Vasco; Belo, Dulce; Simão, Dulce; Santos, Isabel Cordeiro; Almeida, Manuel; Rabaça, Sandra
Journal of publication	CrystEngComm
Year of publication	2019
Journal volume	21
Journal issue	4
Pages of publication	637
a	9.4744 ± 0.0011 Å
b	15.4187 ± 0.0017 Å
c	26.876 ± 0.003 Å
α	90°
β	91.64 ± 0.007°
γ	90°
Cell volume	3924.5 ± 0.8 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1467
Residual factor for significantly intense reflections	0.1289
Weighted residual factors for significantly intense reflections	0.277
Weighted residual factors for all reflections included in the refinement	0.2832
Goodness-of-fit parameter for all reflections included in the refinement	1.199
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
223578 (current)	2019-11-07	cif/ Updating files of 7231922, 7231923, 7231924, 7231925, 7231926 Original log message: Adding full bibliography for 7231922--7231926.cif.	7231923.cif
212304	2018-12-04	cif/ Adding structures of 7231922, 7231923, 7231924, 7231925, 7231926 via cif-deposit CGI script.	7231923.cif