Crystallography Open Database

Information card for entry 8000403

Preview

Coordinates	8000403.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	7.3358 ± 0.0008 Å
b	7.7383 ± 0.0008 Å
c	21.822 ± 0.002 Å
α	96.2006 ± 0.0016°
β	98.4849 ± 0.0017°
γ	93.0166 ± 0.0017°
Cell volume	1215.1 ± 0.2 Å³
Cell temperature	300 K
Ambient diffraction temperature	300 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	0.0383
Residual factor for significantly intense reflections	0.0326
Weighted residual factors for significantly intense reflections	0.0871
Weighted residual factors for all reflections included in the refinement	0.0917
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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.	8000403.cif