Crystallography Open Database

Information card for entry 7203841

7203840 << 7203841 >> 7203842

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Structure parameters

Formula	C18 H14 O4 S5
Calculated formula	C18 H14 O4 S5
SMILES	c1(c2c(c(c3c4c(cs3)OCCO4)s1)SCCS2)c1c2c(cs1)OCCO2
Title of publication	The first direct experimental comparison between the hugely contrasting properties of PEDOT and the all-sulfur analogue PEDTT by analogy with well-defined EDTT‒EDOT copolymers
Authors of publication	Spencer, Howard J.; Skabara, Peter J.; Giles, Mark; McCulloch, Iain; Coles, Simon J.; Hursthouse, Michael B.
Journal of publication	Journal of Materials Chemistry
Year of publication	2005
Journal volume	15
Journal issue	45
Pages of publication	4783
a	9.9758 ± 0.0007 Å
b	7.6623 ± 0.0003 Å
c	12.8922 ± 0.0009 Å
α	90°
β	112.418 ± 0.005°
γ	90°
Cell volume	910.97 ± 0.1 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0294
Residual factor for significantly intense reflections	0.0265
Weighted residual factors for significantly intense reflections	0.06
Weighted residual factors for all reflections included in the refinement	0.0615
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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