Crystallography Open Database

Information card for entry 1570088

Preview

Coordinates	1570088.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	bis(semiquinone) bithiophene
Chemical name	SQ2Th2
Formula	C117.02 H147.5 B2 Cl7.14 N12 O9.19 S2 Zn2
Calculated formula	C117.024 H147.5 B2 Cl7.144 N12 O9.192 S2 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	11.4225 ± 0.0003 Å
b	14.9204 ± 0.0004 Å
c	19.1678 ± 0.0005 Å
α	86.948 ± 0.001°
β	83.922 ± 0.001°
γ	73.176 ± 0.001°
Cell volume	3108.46 ± 0.14 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	0.0461
Residual factor for significantly intense reflections	0.0418
Weighted residual factors for significantly intense reflections	0.1154
Weighted residual factors for all reflections included in the refinement	0.1194
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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.	1570088.cif
286853	2023-10-10	cif/ Adding structures of 1570087, 1570088, 1570089 via cif-deposit CGI script.	1570088.cif