Crystallography Open Database

Information card for entry 1507519

Preview

Coordinates	1507519.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H11 Cl3 O S3
Calculated formula	C16 H11 Cl3 O S3
Title of publication	Synthesis and Crystal Structure of a Tubular Sexithiophene
Authors of publication	Marsella, Michael J.; Yoon, Kunsang; Tham, Fook S.
Journal of publication	Organic Letters
Year of publication	2001
Journal volume	3
Journal issue	13
Pages of publication	2129
a	24.646 ± 0.005 Å
b	10.612 ± 0.002 Å
c	13.602 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	3557.5 ± 1.3 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 2 K
Number of distinct elements	5
Space group number	41
Hermann-Mauguin space group symbol	A b a 2
Hall space group symbol	A 2 -2ab
Residual factor for all reflections	0.1175
Residual factor for significantly intense reflections	0.0749
Weighted residual factors for significantly intense reflections	0.2001
Weighted residual factors for all reflections included in the refinement	0.2329
Goodness-of-fit parameter for all reflections included in the refinement	1.017
Diffraction radiation wavelength	0.71073 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.	1507519.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1507519.cif
54224	2012-04-24	cif/ Adding structures of 1507519 via cif-deposit CGI script.	1507519.cif