Information card for entry 7062226

Structure parameters

• Formula: C11 H11 I N2 O
• Calculated formula: C11 H11 I N2 O
• SMILES: N1(N(C(=C(C1=O)I)C)C)c1ccccc1
• Title of publication: Iodination of antipyrine with [N–I–N]+ and carbonyl hypoiodite iodine(i) complexes
• Authors of publication: Wilson, Laura M. E.; Rissanen, Kari; Ward, Jas S.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2023
• Journal volume: 47
• Journal issue: 6
• Pages of publication: 2978 - 2982
• a: 27.1958 ± 0.0006 Å
• b: 27.1958 ± 0.0006 Å
• c: 7.8944 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 5056.5 ± 0.2 ų
• Cell temperature: 120.01 ± 0.1 K
• Ambient diffraction temperature: 120.01 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0172
• Residual factor for significantly intense reflections: 0.0164
• Weighted residual factors for significantly intense reflections: 0.0404
• Weighted residual factors for all reflections included in the refinement: 0.0408
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No