Crystallography Open Database

Information card for entry 1502081

1502080 << 1502081 >> 1502082

Preview

Coordinates	1502081.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H11 N O3 S2
Calculated formula	C12 H11 N O3 S2
SMILES	s1c(N)c(cc1c1sc(cc1)C=O)C(=O)OCC
Title of publication	Push-pull aminobithiophenes‒highly fluorescent stable fluorophores.
Authors of publication	Dong, Yanmei; Bolduc, Andréanne; McGregor, Nicholas; Skene, W. G.
Journal of publication	Organic letters
Year of publication	2011
Journal volume	13
Journal issue	7
Pages of publication	1844 - 1847
a	13.5461 ± 0.0007 Å
b	5.6788 ± 0.0003 Å
c	16.1132 ± 0.0008 Å
α	90°
β	92.787 ± 0.002°
γ	90°
Cell volume	1238.05 ± 0.11 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0276
Residual factor for significantly intense reflections	0.0262
Weighted residual factors for significantly intense reflections	0.0713
Weighted residual factors for all reflections included in the refinement	0.0724
Goodness-of-fit parameter for all reflections included in the refinement	1.062
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	1502081.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502081.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1502081.cif
35407	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1502081 via cif-deposit CGI script.	1502081.cif