Crystallography Open Database

Information card for entry 8000405

Preview

Coordinates	8000405.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H20 Cl4 N4 O2 S4
Calculated formula	C40 H20 Cl4 N4 O2 S4
Title of publication	Incorporating Spacer Molecules into the Tetrathiafulvalene-p-Chloranil Charge-Transfer Framework: Modulating the Neutral-Ionic Phase Transition.
Authors of publication	Takahashi, Yukihiro; Takehisa, Mika; Tanaka, Eri; Harada, Jun; Kumai, Reiji; Inabe, Tamotsu
Journal of publication	The journal of physical chemistry letters
Year of publication	2020
Pages of publication	1336
a	7.5923 ± 0.0004 Å
b	7.6803 ± 0.0004 Å
c	30.6429 ± 0.0017 Å
α	85.5655 ± 0.0008°
β	89.7179 ± 0.0009°
γ	88.4239 ± 0.0008°
Cell volume	1780.79 ± 0.16 Å³
Cell temperature	240 K
Ambient diffraction temperature	240 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0424
Residual factor for significantly intense reflections	0.0362
Weighted residual factors for significantly intense reflections	0.0877
Weighted residual factors for all reflections included in the refinement	0.0912
Goodness-of-fit parameter for all reflections included in the refinement	1.077
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
247871 (current)	2020-02-05	cif/ Adding structures of 8000404, 8000405, 8000406, 8000407, 8000408, 8000409, 8000410, 8000411, 8000412, 8000413, 8000414 via cif-deposit CGI script.	8000405.cif