Crystallography Open Database

Information card for entry 1502574

Preview

Coordinates	1502574.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H30 S3
Calculated formula	C24 H30 S3
SMILES	s1c(c2c3ccsc3c3sccc3c2c1CCCCCC)CCCCCC
Title of publication	Making benzotrithiophene a stronger electron donor.
Authors of publication	Guo, Xin; Wang, Suhao; Enkelmann, Volker; Baumgarten, Martin; Müllen, Klaus
Journal of publication	Organic letters
Year of publication	2011
Journal volume	13
Journal issue	22
Pages of publication	6062 - 6065
a	15.2751 ± 0.0004 Å
b	11.0342 ± 0.0006 Å
c	14.3941 ± 0.0009 Å
α	90°
β	117.12 ± 0.003°
γ	90°
Cell volume	2159.4 ± 0.2 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0929
Residual factor for significantly intense reflections	0.0771
Weighted residual factors for all reflections	0.0887
Weighted residual factors for significantly intense reflections	0.0859
Weighted residual factors for all reflections included in the refinement	0.0859
Goodness-of-fit parameter for all reflections included in the refinement	1.0233
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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