Crystallography Open Database

Information card for entry 1532458

Preview

Coordinates	1532458.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	EBTT-C8-2
Formula	C32 H40 S3
Calculated formula	C32 H40 S3
SMILES	s1ccc2c1c1sc3c(c1cc2CCCCCCCC)cc(c1c3scc1)CCCCCCCC
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	10.274 ± 0.013 Å
b	10.828 ± 0.013 Å
c	13.62 ± 0.015 Å
α	73.61 ± 0.04°
β	83.52 ± 0.06°
γ	85.57 ± 0.05°
Cell volume	1443 ± 3 Å³
Cell temperature	110 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	0.09
Residual factor for significantly intense reflections	0.0654
Weighted residual factors for significantly intense reflections	0.1536
Weighted residual factors for all reflections included in the refinement	0.1683
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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