Information card for entry 4024218

Structure parameters

• Formula: C7 H3 I N4
• Calculated formula: C7 H3 I N4
• SMILES: Ic1cccc2n1nnc2C#N
• 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: 4.3247 ± 0.0005 Å
• b: 6.9071 ± 0.0007 Å
• c: 13.3984 ± 0.0014 Å
• α: 90°
• β: 97.715 ± 0.004°
• γ: 90°
• Cell volume: 396.6 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.012
• Residual factor for significantly intense reflections: 0.0119
• Weighted residual factors for significantly intense reflections: 0.03
• Weighted residual factors for all reflections included in the refinement: 0.03
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No