Crystallography Open Database

Information card for entry 2243448

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Structure parameters

Formula	C15 H8 N2 S5
Calculated formula	C15 H8 N2 S5
SMILES	s1c2c(nc1SC(=S)Sc1sc3c(n1)cccc3)cccc2
Title of publication	Polymorphism of bis(1,3-benzothiazol-2-yl) trithiocarbonate
Authors of publication	Kafuta, Kevin; Golz, Christopher; Alcarazo, Manuel
Journal of publication	Acta Crystallographica Section E
Year of publication	2020
Journal volume	76
Journal issue	7
Pages of publication	1126 - 1130
a	6.4976 ± 0.0005 Å
b	9.5593 ± 0.0012 Å
c	13.1962 ± 0.0011 Å
α	80.576 ± 0.005°
β	82.312 ± 0.003°
γ	86.288 ± 0.005°
Cell volume	800.55 ± 0.14 Å³
Cell temperature	298.65 K
Ambient diffraction temperature	298.65 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	0.0412
Residual factor for significantly intense reflections	0.0358
Weighted residual factors for significantly intense reflections	0.095
Weighted residual factors for all reflections included in the refinement	0.0994
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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