Crystallography Open Database

Information card for entry 1513311

Preview

Coordinates	1513311.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H8 S2
Calculated formula	C14 H8 S2
SMILES	S1C2C(C=CC=2C=C1)=C1C=CC2=C1SC=C2
Title of publication	Novel synthesis of bridged phenylthienylethenes and dithienylethenes via Pd-catalyzed double-cyclization reactions of diarylhexadienynes
Authors of publication	Abdur Rahman, S. M.; Sonoda, Motohiro; Ono, Miyako; Miki, Koji; Tobe, Yoshito
Journal of publication	Organic Letters
Year of publication	2006
Journal volume	8
Journal issue	6
Pages of publication	1197 - 1200
a	7.169 ± 0.001 Å
b	17.422 ± 0.003 Å
c	17.421 ± 0.002 Å
α	87.315 ± 0.007°
β	83.118 ± 0.006°
γ	83.334 ± 0.007°
Cell volume	2144.4 ± 0.5 Å³
Cell temperature	114.2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0825
Weighted residual factors for all reflections included in the refinement	0.2097
Goodness-of-fit parameter for all reflections included in the refinement	0.963
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Duplicate of	1505884
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
218679 (current)	2019-09-22	cif/1/ Marked entry 1513311 as a duplicate of entry 1505884.	1513311.cif
218678	2019-09-22	cif/1/ Updated bibliographic information in entries 1505883-1505884, 1513311, 1516750.	1513311.cif
176435	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1513311.cif
108723	2014-04-03	cif/1 Fixing formula and Z values	1513311.cif
99228	2014-01-30	cif/ Adding structures of 1513311 via cif-deposit CGI script.	1513311.cif