Crystallography Open Database

Information card for entry 1552774

Preview

Coordinates	1552774.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H20 Cl N S2
Calculated formula	C8 H20 Cl N S2
SMILES	C(CSCC)[NH2+]CCSCC.[Cl-]
Title of publication	Crystal Structure of 6-Aza-3,9-dithiaundecane Hydrochloride
Authors of publication	TOYAMA, Mari; CHAYAMA, Kenji
Journal of publication	X-ray Structure Analysis Online
Year of publication	2019
Journal volume	35
Journal issue	0
Pages of publication	55
a	25.0091 ± 0.0004 Å
b	5.39364 ± 0.0001 Å
c	9.37759 ± 0.00019 Å
α	90°
β	90°
γ	90°
Cell volume	1264.94 ± 0.04 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	5
Space group number	56
Hermann-Mauguin space group symbol	P c c n
Hall space group symbol	-P 2ab 2ac
Residual factor for all reflections	0.0341
Residual factor for significantly intense reflections	0.0313
Weighted residual factors for significantly intense reflections	0.0849
Weighted residual factors for all reflections included in the refinement	0.088
Goodness-of-fit parameter for all reflections included in the refinement	1.058
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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