Crystallography Open Database

Information card for entry 4113685

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Structure parameters

Formula	C28 H38 N4 O8 S4
Calculated formula	C28 H38 N4 O8 S4
SMILES	c1(c(nc(s1)c1nc(cs1)COCCCO)COCCCO)c1c(nc(c2nc(cs2)COCCCO)s1)COCCCO
Title of publication	Intermolecular Interactions in π-Stacked Conjugated Molecules. Synthesis, Structure, and Spectral Characterization of Alkyl Bithiazole Oligomers
Authors of publication	Amy B. Koren; M. David Curtis; Anthony H. Francis; Jeff W. Kampf
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	5040 - 5050
a	4.9902 ± 0.0001 Å
b	9.4924 ± 0.0002 Å
c	16.9038 ± 0.0003 Å
α	105.997 ± 0.001°
β	91.479 ± 0.001°
γ	99.28 ± 0.001°
Cell volume	757.55 ± 0.03 Å³
Cell temperature	158 ± 2 K
Ambient diffraction temperature	158 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1519
Residual factor for significantly intense reflections	0.1354
Weighted residual factors for significantly intense reflections	0.3732
Weighted residual factors for all reflections included in the refinement	0.379
Goodness-of-fit parameter for all reflections included in the refinement	1.213
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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