Crystallography Open Database

Information card for entry 8000406

Preview

Coordinates	8000406.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	7.5852 ± 0.0005 Å
b	7.6749 ± 0.0005 Å
c	30.624 ± 0.0018 Å
α	85.5563 ± 0.0009°
β	89.7552 ± 0.001°
γ	88.3859 ± 0.0009°
Cell volume	1776.7 ± 0.2 Å³
Cell temperature	230 K
Ambient diffraction temperature	230 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	0.0415
Residual factor for significantly intense reflections	0.036
Weighted residual factors for significantly intense reflections	0.0863
Weighted residual factors for all reflections included in the refinement	0.0892
Goodness-of-fit parameter for all reflections included in the refinement	1.086
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.	8000406.cif