Crystallography Open Database

Information card for entry 4000924

Preview

Coordinates	4000924.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H8 N4 O2
Calculated formula	C18 H8 N4 O2
SMILES	O=C1c2cc3nccnc3cc2C(=O)c2c1cc1nccnc1c2
Title of publication	N-Type Organic Semiconductors Based on π-Deficient Pentacenequinones: Synthesis, Electronic Structures, Molecular Packing, and Thin Film Transistors
Authors of publication	Liang, Zhixiong; Tang, Qin; Liu, Jing; Li, Jinhua; Yan, Feng; Miao, Qian
Journal of publication	Chemistry of Materials
Year of publication	2010
Journal volume	22
Journal issue	23
Pages of publication	6438
a	10.5911 ± 0.0007 Å
b	16.0352 ± 0.0011 Å
c	3.8021 ± 0.0002 Å
α	90°
β	95.607 ± 0.001°
γ	90°
Cell volume	642.62 ± 0.07 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	12
Hermann-Mauguin space group symbol	C 1 2/m 1
Hall space group symbol	-C 2y
Residual factor for all reflections	0.0457
Residual factor for significantly intense reflections	0.0365
Weighted residual factors for significantly intense reflections	0.0989
Weighted residual factors for all reflections included in the refinement	0.1093
Goodness-of-fit parameter for all reflections included in the refinement	1.08
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178377 (current)	2016-03-21	cif/4/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/00.	4000924.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4000924.cif
36577	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 4000924 via cif-deposit CGI script.	4000924.cif