Crystallography Open Database

Information card for entry 7247672

Preview

Coordinates	7247672.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H8 I3 N4 S10
Calculated formula	C20 H8 I3 N4 S10
Title of publication	High pressure behaviour of the organic semiconductor salt (TTF-BTD)<sub>2</sub>I<sub>3</sub>.
Authors of publication	Montisci, Fabio; Lanza, Arianna; Fisch, Martin; Sonneville, Camille; Geng, Yan; Decurtins, Silvio; Reber, Christian; Liu, Shi-Xia; Macchi, Piero
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2023
Journal volume	25
Journal issue	45
Pages of publication	31410 - 31417
a	20.718 ± 0.004 Å
b	9.96 ± 0.0008 Å
c	7.3352 ± 0.0008 Å
α	90°
β	107.07 ± 0.013°
γ	90°
Cell volume	1446.9 ± 0.4 Å³
Cell temperature	283 ± 8 K
Ambient diffraction temperature	283 ± 8 K
Number of distinct elements	5
Space group number	12
Hermann-Mauguin space group symbol	C 1 2/m 1
Hall space group symbol	-C 2y
Residual factor for all reflections	0.0484
Residual factor for significantly intense reflections	0.031
Weighted residual factors for significantly intense reflections	0.0693
Weighted residual factors for all reflections included in the refinement	0.0737
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
288910 (current)	2024-01-06	cif/ Updating files of 7247670, 7247671, 7247672 Original log message: Adding full bibliography for 7247670--7247672.cif.	7247672.cif
287274	2023-11-05	cif/ Adding structures of 7247670, 7247671, 7247672 via cif-deposit CGI script.	7247672.cif