Crystallography Open Database

Information card for entry 7101135

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Structure parameters

Formula	C10 H4 Cl2 N2 S
Calculated formula	C10 H4 Cl2 N2 S
SMILES	Clc1c2c(nsnc2Cl)c2ccccc12
Title of publication	Cyclopentathiadiazines, new heterocyclic materials from cyclic enaminonitriles
Authors of publication	Sonia Macho; Daniel Miguel; Ana G. Neo; Teresa Rodriguez; Tomas Torroba
Journal of publication	Chemical Communications
Year of publication	2005
Journal issue	3
a	6.888 ± 0.004 Å
b	8.696 ± 0.005 Å
c	9.612 ± 0.005 Å
α	68.241 ± 0.009°
β	83.001 ± 0.01°
γ	70.332 ± 0.01°
Cell volume	503.5 ± 0.5 Å³
Cell temperature	299 ± 2 K
Ambient diffraction temperature	299 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.067
Residual factor for significantly intense reflections	0.0489
Weighted residual factors for significantly intense reflections	0.1289
Weighted residual factors for all reflections included in the refinement	0.1375
Goodness-of-fit parameter for all reflections included in the refinement	1.017
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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