Crystallography Open Database

Information card for entry 4024217

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Structure parameters

Formula	C6 H4 I N3
Calculated formula	C6 H4 I N3
SMILES	Ic1cccc2cnnn12
Title of publication	Deprotonative Magnesation and Cadmation of [1,2,3]Triazolo[1,5-a]pyridines
Authors of publication	Ghenia Bentabed-Ababsa; Fernando Blanco; Aïcha Derdour; Florence Mongin; François Trécourt; Guy Quéguiner; Rafael Ballesteros; Belén Abarca
Journal of publication	Journal of Organic Chemistry
Year of publication	2009
Journal volume	74
Pages of publication	163 - 169
a	6.5313 ± 0.0002 Å
b	13.5186 ± 0.0005 Å
c	7.7087 ± 0.0003 Å
α	90°
β	93.291 ± 0.001°
γ	90°
Cell volume	679.51 ± 0.04 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
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	0.0291
Residual factor for significantly intense reflections	0.0232
Weighted residual factors for significantly intense reflections	0.0561
Weighted residual factors for all reflections included in the refinement	0.0591
Goodness-of-fit parameter for all reflections included in the refinement	1.143
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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