Crystallography Open Database

Information card for entry 1570089

Preview

Coordinates	1570089.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	bis(semiquinone) terthiophene
Chemical name	SQ2Th3
Formula	C116.41 H126.41 B2 Cl19.23 N12 O4 S3 Zn2
Calculated formula	C116.408 H126.408 B2 Cl19.224 N12 O4 S3 Zn2
Title of publication	Variation from closed-shell to open shell electronic structures in oligothiophene bis(dioxolene) complexes.
Authors of publication	Miller, Paul D.; Shultz, David A.; Mengell, Joshua; Kirk, Martin L.; Wojtas, Lukasz
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	43
Pages of publication	12264 - 12276
a	13.953 ± 0.0004 Å
b	19.5674 ± 0.0005 Å
c	25.3044 ± 0.0006 Å
α	73.786 ± 0.001°
β	89.414 ± 0.001°
γ	76.8 ± 0.001°
Cell volume	6448 ± 0.3 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0639
Residual factor for significantly intense reflections	0.0562
Weighted residual factors for significantly intense reflections	0.1486
Weighted residual factors for all reflections included in the refinement	0.1552
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
288078 (current)	2023-12-06	cif/ Updating files of 1570087, 1570088, 1570089 Original log message: Adding full bibliography for 1570087--1570089.cif.	1570089.cif
286853	2023-10-10	cif/ Adding structures of 1570087, 1570088, 1570089 via cif-deposit CGI script.	1570089.cif