Crystallography Open Database

Information card for entry 8000399

Preview

Coordinates	8000399.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H24 Cl12 O6 S4
Calculated formula	C48 H24 Cl12 O6 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	7.1738 ± 0.0001 Å
b	7.6722 ± 0.0001 Å
c	21.6585 ± 0.0007 Å
α	96.19 ± 0.0007°
β	98.569 ± 0.0007°
γ	92.3536 ± 0.0007°
Cell volume	1169.9 ± 0.04 Å³
Cell temperature	50 K
Ambient diffraction temperature	50 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0613
Residual factor for significantly intense reflections	0.0561
Weighted residual factors for significantly intense reflections	0.1718
Weighted residual factors for all reflections included in the refinement	0.1769
Goodness-of-fit parameter for all reflections included in the refinement	1.125
Diffraction radiation wavelength	1 Å
Diffraction radiation type	synchrotron
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.	8000399.cif