Crystallography Open Database

Information card for entry 4023488

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Structure parameters

Formula	C30 H22 N2 S
Calculated formula	C30 H22 N2 S
SMILES	s1c2c3c(n(c2c2n(c4c(c12)cccc4)c1ccc(cc1)C)c1ccc(cc1)C)cccc3
Title of publication	Synthesis, Structures, and Properties of Disubstituted Heteroacenes on One Side Containing Both Pyrrole and Thiophene Rings
Authors of publication	Ting Qi; Wenfeng Qiu; Yunqi Liu; Hengjun Zhang; Xike Gao; Ying Liu; Kun Lu; Chunyan Du; Gui Yu; Daoben Zhu
Journal of publication	Journal of Organic Chemistry
Year of publication	2008
Journal volume	73
Pages of publication	4638 - 4643
a	9.913 ± 0.002 Å
b	23.138 ± 0.005 Å
c	9.828 ± 0.002 Å
α	90°
β	95.88 ± 0.03°
γ	90°
Cell volume	2242.2 ± 0.8 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	4
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	0.0779
Residual factor for significantly intense reflections	0.0664
Weighted residual factors for significantly intense reflections	0.1583
Weighted residual factors for all reflections included in the refinement	0.1667
Goodness-of-fit parameter for all reflections included in the refinement	1.119
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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