Crystallography Open Database

Information card for entry 7205694

7205693 << 7205694 >> 7205695

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Structure parameters

Formula	C10 H14 N4 S2
Calculated formula	C10 H14 N4 S2
SMILES	S=C(NC)Nc1c(NC(=S)NC)cccc1
Title of publication	Hydrogen bonding interactions with the thiocarbonyl π-system
Authors of publication	Lenthall, Joseph T.; Foster, Jonathan A.; Anderson, Kirsty M.; Probert, Michael R.; Howard, Judith A. K.; Steed, Jonathan W.
Journal of publication	CrystEngComm
Year of publication	2011
Journal volume	13
Journal issue	9
Pages of publication	3202
a	18.0632 ± 0.0008 Å
b	7.5649 ± 0.0003 Å
c	19.4089 ± 0.0008 Å
α	90°
β	116.084 ± 0.001°
γ	90°
Cell volume	2382.03 ± 0.17 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 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 all reflections	0.0366
Residual factor for significantly intense reflections	0.0296
Weighted residual factors for significantly intense reflections	0.0735
Weighted residual factors for all reflections included in the refinement	0.0769
Goodness-of-fit parameter for all reflections included in the refinement	1.054
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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