Crystallography Open Database

Information card for entry 7052189

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Structure parameters

Formula	C10 H6 Br2 N2 S2
Calculated formula	C10 H6 Br2 N2 S2
SMILES	Brc1cc(sc1)C=NN=Cc1scc(Br)c1
Title of publication	Syntheses, crystal structures, optical limiting properties, and DFT calculations of three thiophene-2-aldazine Schiff base derivatives
Authors of publication	Ghazzali, Mohamed; Langer, Vratislav; Lopes, Cesar; Eriksson, Anders; Öhrström, Lars
Journal of publication	New Journal of Chemistry
Year of publication	2007
Journal volume	31
Journal issue	10
Pages of publication	1777
a	4.5456 ± 0.0002 Å
b	26.9807 ± 0.0013 Å
c	10.0137 ± 0.0005 Å
α	90°
β	97.484 ± 0.001°
γ	90°
Cell volume	1217.65 ± 0.1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0416
Residual factor for significantly intense reflections	0.0304
Weighted residual factors for significantly intense reflections	0.073
Weighted residual factors for all reflections included in the refinement	0.0779
Goodness-of-fit parameter for all reflections included in the refinement	0.988
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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