Crystallography Open Database

Information card for entry 4024632

Preview

Coordinates	4024632.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H34 S2
Calculated formula	C30 H34 S2
SMILES	c1(cc2c(c3c(cc2)cc2c4c(cc(s4)CCCCCC)ccc2c3)s1)CCCCCC
Title of publication	Conjugated Thiophene-Containing Oligoacenes Through Photocyclization: Bent Acenedithiophenes and a Thiahelicene
Authors of publication	Agostino Pietrangelo; Brian O. Patrick; Mark J. MacLachlan; Michael O. Wolf
Journal of publication	Journal of Organic Chemistry
Year of publication	2009
Journal volume	74
Pages of publication	4918 - 4926
a	7.9141 ± 0.0009 Å
b	7.0287 ± 0.0009 Å
c	22.219 ± 0.003 Å
α	90°
β	91.264 ± 0.008°
γ	90°
Cell volume	1235.6 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0464
Residual factor for significantly intense reflections	0.0371
Weighted residual factors for significantly intense reflections	0.0914
Weighted residual factors for all reflections included in the refinement	0.0964
Goodness-of-fit parameter for all reflections included in the refinement	1.061
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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