Crystallography Open Database

Information card for entry 1502575

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Structure parameters

Formula	C36 H54 S3
Calculated formula	C36 H54 S3
SMILES	s1ccc2c1c1sccc1c1c2c(sc1CCCCCCCCCCCC)CCCCCCCCCCCC
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	15.639 ± 0.0003 Å
b	10.844 ± 0.0003 Å
c	19.8682 ± 0.0005 Å
α	90°
β	104.266 ± 0.0015°
γ	90°
Cell volume	3265.54 ± 0.14 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	0.0597
Residual factor for significantly intense reflections	0.047
Weighted residual factors for all reflections	0.0514
Weighted residual factors for significantly intense reflections	0.0506
Weighted residual factors for all reflections included in the refinement	0.0506
Goodness-of-fit parameter for all reflections included in the refinement	1.0934
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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