Crystallography Open Database

Information card for entry 1502145

Preview

Coordinates	1502145.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H22 O S3
Calculated formula	C21 H22 O S3
Title of publication	Benzotrithiophene‒a planar, electron-rich building block for organic semiconductors.
Authors of publication	Nielsen, Christian B.; Fraser, Jamie M.; Schroeder, Bob C.; Du, Junping; White, Andrew J. P.; Zhang, Weimin; McCulloch, Iain
Journal of publication	Organic letters
Year of publication	2011
Journal volume	13
Journal issue	9
Pages of publication	2414 - 2417
a	8.42633 ± 0.00015 Å
b	25.5835 ± 0.0005 Å
c	27.259 ± 0.0005 Å
α	80.7938 ± 0.0016°
β	85.1722 ± 0.0015°
γ	83.6729 ± 0.0015°
Cell volume	5752.06 ± 0.19 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	0.1304
Residual factor for significantly intense reflections	0.1193
Weighted residual factors for significantly intense reflections	0.2702
Weighted residual factors for all reflections included in the refinement	0.2744
Goodness-of-fit parameter for all reflections included in the refinement	1.102
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
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.	1502145.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502145.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1502145.cif
35463	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1502145 via cif-deposit CGI script.	1502145.cif