Crystallography Open Database

Information card for entry 1532459

Preview

Coordinates	1532459.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	EBTT-C6
Formula	C28 H32 S3
Calculated formula	C28 H32 S3
SMILES	s1ccc2c1c1sc3c(c1cc2CCCCCC)cc(c1c3scc1)CCCCCC
Title of publication	Synthesis and Properties of Ethene-Bridged Terthiophenes.
Authors of publication	Mitsudo, Koichi; Sato, Hidehiko; Yamasaki, Arata; Kamimoto, Natsuyo; Goto, Jun; Mandai, Hiroki; Suga, Seiji
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	19
Pages of publication	4858 - 4861
a	7.769 ± 0.003 Å
b	12.591 ± 0.004 Å
c	12.753 ± 0.004 Å
α	93.524 ± 0.003°
β	98.169 ± 0.006°
γ	101.228 ± 0.006°
Cell volume	1206.1 ± 0.7 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 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 all reflections	0.0324
Residual factor for significantly intense reflections	0.0283
Weighted residual factors for significantly intense reflections	0.0823
Weighted residual factors for all reflections included in the refinement	0.0837
Goodness-of-fit parameter for all reflections included in the refinement	1.073
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
160564 (current)	2015-10-06	cif/ Updating files of 1532457, 1532458, 1532459, 1532460, 1532461 Original log message: Adding full bibliography for 1532457--1532461.cif.	1532459.cif
158183	2015-09-20	cif/ Adding structures of 1532459 via cif-deposit CGI script.	1532459.cif