Crystallography Open Database

Information card for entry 7112223

Preview

Coordinates	7112223.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H32 N3 O2 S
Calculated formula	C30 H32 N3 O2 S
SMILES	S1(=O)(=O)N=C2c3c4ccccc4ccc3c3ccc4ccccc4c3C2=N1.[N+](CC)(CC)(CC)CC
Title of publication	Thiadiazole dioxide-fused picene: acceptor ability, anion radical formation, and n-type charge transport characteristics
Authors of publication	Yongfa Xie; Yoshiaki Shuku; Michio M. Matsushita; Kunio Awaga
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	4178
a	10.225 ± 0.003 Å
b	11.268 ± 0.003 Å
c	12.197 ± 0.003 Å
α	109.697 ± 0.004°
β	105.927 ± 0.0018°
γ	92.225 ± 0.003°
Cell volume	1258.8 ± 0.6 Å³
Cell temperature	173.1 K
Ambient diffraction temperature	173.1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0414
Weighted residual factors for all reflections included in the refinement	0.1106
Goodness-of-fit parameter for all reflections included in the refinement	1.021
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7112223.cif
126140	2014-11-01	cif/7/ (saulius@kolibris) Adding DOI prefixes to 64 COD entries.	7112223.cif
108405	2014-04-01	cif/ Adding structures of 7112220, 7112221, 7112222, 7112223 via cif-deposit CGI script.	7112223.cif