Crystallography Open Database

Information card for entry 7231924

7231923 << 7231924 >> 7231925

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Coordinates	7231924.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H7 N S6
Calculated formula	C13 H7 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	14.1394 ± 0.0006 Å
b	4.065 ± 0.0001 Å
c	24.6729 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	1418.12 ± 0.09 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0369
Residual factor for significantly intense reflections	0.0333
Weighted residual factors for significantly intense reflections	0.0812
Weighted residual factors for all reflections included in the refinement	0.0829
Goodness-of-fit parameter for all reflections included in the refinement	1.027
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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