Crystallography Open Database

Information card for entry 4002974

Preview

Coordinates	4002974.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2,3-dibromo-5,6-dicyanobenzioquinone 4,6-dimethyldibenzoselenophene
Formula	C22 H12 Br2 N2 O2 Se
Calculated formula	C22 H12 Br2 N2 O2 Se
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	6.64274 ± 0.00017 Å
b	18.4437 ± 0.0005 Å
c	16.9726 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	2079.43 ± 0.09 Å³
Cell temperature	298.48 ± 0.1 K
Ambient diffraction temperature	298.48 ± 0.1 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	0.0221
Residual factor for significantly intense reflections	0.021
Weighted residual factors for significantly intense reflections	0.0547
Weighted residual factors for all reflections included in the refinement	0.0549
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
220398 (current)	2019-10-29	cif/ Adding structures of 4002974 via cif-deposit CGI script.	4002974.cif