Crystallography Open Database

Information card for entry 4001672

Preview

Coordinates	4001672.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H10 F6 N2 O4 S2
Calculated formula	C30 H10 F6 N2 O4 S2
SMILES	O=C(C(F)(F)F)c1ccc(cc1)c1nc2c(s1)c1c(C2=O)cc2c(c1)C(=O)c1c2sc(n1)c1ccc(cc1)C(=O)C(F)(F)F
Title of publication	Air-Stable n-Type Organic Field-Effect Transistors Based on 4,9-Dihydro-s-indaceno[1,2-b:5,6-b′]dithiazole-4,9-dione Unit
Authors of publication	Ie, Yutaka; Ueta, Masashi; Nitani, Masashi; Tohnai, Norimitsu; Miyata, Mikiji; Tada, Hirokazu; Aso, Yoshio
Journal of publication	Chemistry of Materials
Year of publication	2012
Journal volume	24
Journal issue	16
Pages of publication	3285
a	13.4677 ± 0.0011 Å
b	4.7775 ± 0.0003 Å
c	18.7642 ± 0.0016 Å
α	90°
β	94.002 ± 0.005°
γ	90°
Cell volume	1204.38 ± 0.16 Å³
Cell temperature	296 K
Ambient diffraction temperature	296 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for significantly intense reflections	0.0784
Weighted residual factors for all reflections included in the refinement	0.2401
Goodness-of-fit parameter for all reflections included in the refinement	1.084
Diffraction radiation wavelength	0.8 Å
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.	4001672.cif
170537	2015-11-25	cif/4 Fixing Z and Z' values and formulae	4001672.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4001672.cif
66228	2012-09-09	cif/ Adding structures of 4001672 via cif-deposit CGI script.	4001672.cif