Crystallography Open Database

Information card for entry 8000400

Preview

Coordinates	8000400.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	7.6289 ± 0.0004 Å
b	7.701 ± 0.0004 Å
c	30.698 ± 0.0017 Å
α	85.794 ± 0.0008°
β	89.5306 ± 0.0009°
γ	88.5438 ± 0.0009°
Cell volume	1798.04 ± 0.17 Å³
Cell temperature	300 K
Ambient diffraction temperature	300 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	0.052
Residual factor for significantly intense reflections	0.0411
Weighted residual factors for significantly intense reflections	0.1024
Weighted residual factors for all reflections included in the refinement	0.1089
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
247870 (current)	2020-02-05	cif/ Adding structures of 8000398, 8000399, 8000400, 8000401, 8000402, 8000403 via cif-deposit CGI script.	8000400.cif