Crystallography Open Database

Information card for entry 4115916

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Coordinates	4115916.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C64 H56 S4
Calculated formula	C64 H56 S4
Title of publication	Toward Conjugated Double Helical Ladder Polymers: Cyclooctatetrathiophene as a Highly Versatile Double Helical Scaffold
Authors of publication	Michael J. Marsella; In Tae Kim; Fook Tham
Journal of publication	Journal of the American Chemical Society
Year of publication	2000
Journal volume	122
Pages of publication	974 - 975
a	12.375 ± 0.0006 Å
b	15.0495 ± 0.0006 Å
c	15.9682 ± 0.0007 Å
α	73.682 ± 0.001°
β	79.643 ± 0.001°
γ	72.099 ± 0.001°
Cell volume	2701.7 ± 0.2 Å³
Cell temperature	203 ± 2 K
Ambient diffraction temperature	203 ± 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	0.0669
Residual factor for significantly intense reflections	0.0442
Weighted residual factors for significantly intense reflections	0.1153
Weighted residual factors for all reflections included in the refinement	0.1276
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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