Crystallography Open Database

Information card for entry 4026214

Preview

Coordinates	4026214.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H22 S8
Calculated formula	C28 H22 S8
SMILES	C1(=C(SC)SC(=Cc2ccc(cc2)C#CC#Cc2ccc(C=C3SC(=C(SC)S3)SC)cc2)S1)SC
Title of publication	Synthesis and Properties of Conjugated Oligoyne-Centered π-Extended Tetrathiafulvalene Analogues and Related Macromolecular Systems
Authors of publication	Guang Chen; Ilias Mahmud; Louise N. Dawe; Lee M. Daniels; Yuming Zhao
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	2701 - 2715
a	5.352 ± 0.009 Å
b	7.214 ± 0.011 Å
c	35.96 ± 0.06 Å
α	90°
β	90.798 ± 0.017°
γ	90°
Cell volume	1388 ± 4 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1218
Residual factor for significantly intense reflections	0.1143
Weighted residual factors for significantly intense reflections	0.3427
Weighted residual factors for all reflections included in the refinement	0.359
Goodness-of-fit parameter for all reflections included in the refinement	1.511
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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