Crystallography Open Database

Information card for entry 7062539

Preview

Coordinates	7062539.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H32 N2 S4
Calculated formula	C46 H32 N2 S4
SMILES	S1c2ccccc2SC1=C1SC(=C(S1)c1ccc(N(c2ccccc2)c2ccccc2)cc1)c1ccc(N(c2ccccc2)c2ccccc2)cc1
Title of publication	Synthesis of Bz-TTFs with polymerization sites and the properties of Li-ion batteries comprising them as active materials
Authors of publication	Yoshimura, Aya; Yoshinouchi, Moeko; Hemmi, Keisuke; Aso, Yuto; Utsumi, Ryosuke; Shirahata, Takashi; Yao, Masaru; Misaki, Yohji
Journal of publication	New Journal of Chemistry
Year of publication	2023
Journal volume	47
Journal issue	25
Pages of publication	11760 - 11764
a	7.3839 ± 0.0002 Å
b	11.7705 ± 0.0003 Å
c	22.5226 ± 0.0006 Å
α	79.201 ± 0.002°
β	82.931 ± 0.002°
γ	73.379 ± 0.002°
Cell volume	1837.46 ± 0.09 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.077
Residual factor for significantly intense reflections	0.0521
Weighted residual factors for significantly intense reflections	0.1102
Weighted residual factors for all reflections included in the refinement	0.1217
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
284772 (current)	2023-07-04	cif/ Adding structures of 7062539, 7062540 via cif-deposit CGI script.	7062539.cif