Crystallography Open Database

Information card for entry 7119698

7119697 << 7119698 >> 7119699

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Coordinates	7119698.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H12 O2 S3
Calculated formula	C16 H12 O2 S3
SMILES	s1c2cc(OC)c(OC)cc2c2SSc3c(c12)cccc3
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	11.122 ± 0.005 Å
b	11.208 ± 0.005 Å
c	12.801 ± 0.006 Å
α	112.898 ± 0.006°
β	93.135 ± 0.004°
γ	90.892 ± 0.004°
Cell volume	1466.6 ± 1.2 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 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 significantly intense reflections	0.0508
Weighted residual factors for all reflections included in the refinement	0.1687
Goodness-of-fit parameter for all reflections included in the refinement	1.084
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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