Crystallography Open Database

Information card for entry 4002975

Preview

Coordinates	4002975.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2,3-dibromo-5,6-dicyanobenzoquinone 4,6-dimethyldibenzothiophene
Formula	C22 H12 Br2 N2 O2 S
Calculated formula	C22 H12 Br2 N2 O2 S
Title of publication	Quaternary Charge-Transfer Solid Solutions: Electronic Tunability through Stoichiometry
Authors of publication	Wiscons, Ren A.; Coropceanu, Veaceslav; Matzger, Adam J.
Journal of publication	Chemistry of Materials
Year of publication	2019
Journal volume	31
Journal issue	17
Pages of publication	6598
a	6.6092 ± 0.0001 Å
b	18.3407 ± 0.0002 Å
c	16.8277 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	2039.81 ± 0.04 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	36
Hermann-Mauguin space group symbol	C m c 21
Hall space group symbol	C 2c -2
Residual factor for all reflections	0.0374
Residual factor for significantly intense reflections	0.0349
Weighted residual factors for significantly intense reflections	0.0819
Weighted residual factors for all reflections included in the refinement	0.0899
Goodness-of-fit parameter for all reflections included in the refinement	1.074
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
220399 (current)	2019-10-29	cif/ Adding structures of 4002975 via cif-deposit CGI script.	4002975.cif