Crystallography Open Database

Information card for entry 4002976

Preview

Coordinates	4002976.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	4,6-dimethyldibenzoselenophene 2,3-dichloro-5,6-dicyanobenzoquinone
Formula	C22 H12 Cl2 N2 O2 Se
Calculated formula	C22 H12 Cl2 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	6.6291 ± 0.0005 Å
b	9.706 ± 0.0007 Å
c	16.5873 ± 0.0007 Å
α	77.051 ± 0.005°
β	88.795 ± 0.004°
γ	72.485 ± 0.006°
Cell volume	990.66 ± 0.12 Å³
Cell temperature	298.7 ± 0.5 K
Ambient diffraction temperature	298.7 ± 0.5 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0844
Residual factor for significantly intense reflections	0.0755
Weighted residual factors for significantly intense reflections	0.2017
Weighted residual factors for all reflections included in the refinement	0.2098
Goodness-of-fit parameter for all reflections included in the refinement	1.105
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
220400 (current)	2019-10-29	cif/ Adding structures of 4002976 via cif-deposit CGI script.	4002976.cif