Crystallography Open Database

Information card for entry 1503960

Preview

Coordinates	1503960.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	BTS
Chemical name	BTS
Formula	C12 H6 Se3
Calculated formula	C15.51 H4.5 Se2.37
SMILES	[se]1c2c3c([se]cc3)c3c([se]cc3)c2cc1
Title of publication	One-pot synthesis of benzo[b]thiophenes and benzo[b]selenophenes from o-halo-substituted ethynylbenzenes: convenient approach to mono-, bis-, and tris-chalcogenophene-annulated benzenes.
Authors of publication	Kashiki, Tomoya; Shinamura, Shoji; Kohara, Masahiro; Miyazaki, Eigo; Takimiya, Kazuo; Ikeda, Masaaki; Kuwabara, Hirokazu
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	11
Pages of publication	2473 - 2475
a	9.079 ± 0.008 Å
b	11.625 ± 0.009 Å
c	11.712 ± 0.01 Å
α	90 ± 0.002°
β	112.694 ± 0.003°
γ	90 ± 0.002°
Cell volume	1140.4 ± 1.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
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	0.0793
Residual factor for significantly intense reflections	0.0571
Weighted residual factors for significantly intense reflections	0.1576
Weighted residual factors for all reflections included in the refinement	0.1706
Goodness-of-fit parameter for all reflections included in the refinement	0.953
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1503960.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503960.cif
39218	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503960 via cif-deposit CGI script.	1503960.cif