Crystallography Open Database

Information card for entry 7233183

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Coordinates	7233183.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H24 O4 S2
Calculated formula	C28 H24 O4 S2
SMILES	S(C1c2cc3ccccc3cc2C(SCCC(=O)O)c2c1cc1ccccc1c2)CCC(=O)O
Title of publication	Water soluble pentacene
Authors of publication	Chandrani Pramanik; Yushu Li; Anup Singh; Weimin Lin; Jennifer L. Hodgson; Jonathan B. Briggs; Simka Ellis; Peter Muller; Nicol E. McGruer; Glen P. Miller
Journal of publication	Journal of Materials Chemistry C
Year of publication	2013
Journal volume	1
Pages of publication	2193 - 2201
a	9.2953 ± 0.0019 Å
b	26.199 ± 0.005 Å
c	9.9218 ± 0.0017 Å
α	90°
β	98.104 ± 0.007°
γ	90°
Cell volume	2392.1 ± 0.8 Å³
Cell temperature	300 ± 2 K
Ambient diffraction temperature	300 ± 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	0.0893
Residual factor for significantly intense reflections	0.0456
Weighted residual factors for significantly intense reflections	0.0882
Weighted residual factors for all reflections included in the refinement	0.1036
Goodness-of-fit parameter for all reflections included in the refinement	1.013
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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