Crystallography Open Database

Information card for entry 1504599

Preview

Coordinates	1504599.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	07278a
Formula	C26 H19 N5 S2
Calculated formula	C26 H19 N5 S2
SMILES	S1C(C=C2C1=C1C(=CC(S1)=C(C#N)C#N)N2c1ccc(cc1)CCCCCC)=C(C#N)C#N
Title of publication	Reduced band gap dithieno[3,2-b:2',3'-d]pyrroles: new n-type organic materials via unexpected reactivity.
Authors of publication	Pappenfus, Ted M.; Hermanson, Bethany J.; Helland, Tyler J.; Lee, Garett G. W.; Drew, Steven M.; Mann, Kent R.; McGee, Kari A.; Rasmussen, Seth C.
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	8
Pages of publication	1553 - 1556
a	6.8734 ± 0.0006 Å
b	10.4761 ± 0.0009 Å
c	16.9087 ± 0.0015 Å
α	80.006 ± 0.001°
β	79.873 ± 0.002°
γ	71.976 ± 0.002°
Cell volume	1130.48 ± 0.17 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0829
Residual factor for significantly intense reflections	0.0454
Weighted residual factors for significantly intense reflections	0.1051
Weighted residual factors for all reflections included in the refinement	0.1275
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1504599.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504599.cif
42211	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504598, 1504599 via cif-deposit CGI script.	1504599.cif