Crystallography Open Database

Information card for entry 4023175

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Structure parameters

Formula	C3 H I2 N S
Calculated formula	C3 H I2 N S
SMILES	Ic1sc(I)nc1
Title of publication	Deprotonative Metalation of Five-Membered Aromatic Heterocycles Using Mixed Lithium-Zinc Species
Authors of publication	Jean-Martial L'Helgoual'ch; Anne Seggio; Floris Chevallier; Mitsuhiro Yonehara; Erwann Jeanneau; Masanobu Uchiyama; Florence Mongin
Journal of publication	Journal of Organic Chemistry
Year of publication	2008
Journal volume	73
Pages of publication	177 - 183
a	7.363 ± 0.004 Å
b	13.529 ± 0.006 Å
c	7.998 ± 0.001 Å
α	90°
β	117.33 ± 0.01°
γ	90°
Cell volume	707.8 ± 0.5 Å³
Cell temperature	295 K
Ambient diffraction temperature	295 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	0.0796
Residual factor for significantly intense reflections	0.0585
Weighted residual factors for all reflections	0.0835
Weighted residual factors for significantly intense reflections	0.0673
Weighted residual factors for all reflections included in the refinement	0.0637
Goodness-of-fit parameter for all reflections included in the refinement	1.106
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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