Crystallography Open Database

Information card for entry 7119695

7119694 << 7119695 >> 7119696

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Coordinates	7119695.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H18 O5 S4
Calculated formula	C28 H18 O5 S4
SMILES	c12cc(c(cc1c1c(c3ccccc3s1)s2)O)O.O.c12cc(c(cc1c1c(c3ccccc3s1)s2)O)O
Title of publication	Improved stability of a metallic state in benzothienobenzothiophene-based molecular conductors: an effective increase of dimensionality with hydrogen bonds.
Authors of publication	Higashino, Toshiki; Ueda, Akira; Yoshida, Junya; Mori, Hatsumi
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2017
Journal volume	53
Journal issue	24
Pages of publication	3426 - 3429
a	50.816 ± 0.018 Å
b	3.9638 ± 0.0013 Å
c	11.696 ± 0.004 Å
α	90°
β	101.342 ± 0.005°
γ	90°
Cell volume	2309.9 ± 1.4 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for significantly intense reflections	0.0353
Weighted residual factors for all reflections included in the refinement	0.0982
Goodness-of-fit parameter for all reflections included in the refinement	0.996
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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