Crystallography Open Database

Information card for entry 4024633

Preview

Coordinates	4024633.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H58 S2
Calculated formula	C42 H58 S2
SMILES	c1(cc2c(s1)c1c(cc2)cc2c3c(cc(s3)CCCCCCCCCCCC)ccc2c1)CCCCCCCCCCCC
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	5.323 ± 0.0008 Å
b	6.751 ± 0.001 Å
c	25.114 ± 0.004 Å
α	90.265 ± 0.008°
β	93.18 ± 0.008°
γ	97.862 ± 0.008°
Cell volume	892.6 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.1539
Residual factor for significantly intense reflections	0.0791
Weighted residual factors for significantly intense reflections	0.1871
Weighted residual factors for all reflections included in the refinement	0.2319
Goodness-of-fit parameter for all reflections included in the refinement	1.073
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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