Crystallography Open Database

Information card for entry 7246668

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Coordinates	7246668.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H10 N2 S8
Calculated formula	C12 H10 N2 S8
Title of publication	Non-covalent interactions in neutral and oxidized tetrathiafulvalenes
Authors of publication	Kharraz, Haia; Hachem, Hadi; Le Gal, Yann; Roisnel, Thierry; Jeannin, Olivier; Barrière, Frédéric; Guizouarn, Thierry; Lorcy, Dominique
Journal of publication	CrystEngComm
Year of publication	2023
Journal volume	25
Journal issue	19
Pages of publication	2946 - 2958
a	6.0133 ± 0.0003 Å
b	10.3719 ± 0.0007 Å
c	14.1989 ± 0.0009 Å
α	84.691 ± 0.002°
β	79.633 ± 0.002°
γ	85.606 ± 0.002°
Cell volume	865.76 ± 0.09 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0349
Residual factor for significantly intense reflections	0.0306
Weighted residual factors for significantly intense reflections	0.0807
Weighted residual factors for all reflections included in the refinement	0.0839
Goodness-of-fit parameter for all reflections included in the refinement	1.062
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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