Crystallography Open Database

Information card for entry 4023682

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Structure parameters

Formula	C28 H18 O4 S
Calculated formula	C28 H18 O4 S
SMILES	s1c2ccc3ccc4c(c(c5ccc6ccc1c1c2c3c4c5c61)C(=O)OCC)C(=O)OCC
Title of publication	Heteroatom-Annulated Perylenes: Practical Synthesis, Photophysical Properties, and Solid-State Packing Arrangement
Authors of publication	Wei Jiang; Hualei Qian; Yan Li; Zhaohui Wang
Journal of publication	Journal of Organic Chemistry
Year of publication	2008
Journal volume	73
Pages of publication	7369 - 7372
a	9.3222 ± 0.0012 Å
b	14.3723 ± 0.0015 Å
c	16.7277 ± 0.0018 Å
α	106.279 ± 0.006°
β	106.131 ± 0.007°
γ	90.882 ± 0.005°
Cell volume	2056 ± 0.4 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0993
Residual factor for significantly intense reflections	0.0765
Weighted residual factors for significantly intense reflections	0.1875
Weighted residual factors for all reflections included in the refinement	0.2006
Goodness-of-fit parameter for all reflections included in the refinement	1.133
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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