Information card for entry 4030979

Structure parameters

• Formula: C12 H8 I N3
• Calculated formula: C12 H8 I N3
• SMILES: [I+]1c2c(cccc2)c2c1cccc2.N#N=[N-]
• Title of publication: Preparation and X-ray Structural Study of Dibenziodolium Derivatives.
• Authors of publication: Postnikov, Pavel S.; Guselnikova, Olga A.; Yusubov, Mekhman S.; Yoshimura, Akira; Nemykin, Victor N.; Zhdankin, Viktor V.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 11
• Pages of publication: 5783 - 5788
• a: 7.4374 ± 0.0006 Å
• b: 8.7655 ± 0.0008 Å
• c: 9.8437 ± 0.0009 Å
• α: 113.251 ± 0.008°
• β: 92.4 ± 0.007°
• γ: 111.062 ± 0.008°
• Cell volume: 537.44 ± 0.1 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0519
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for all reflections: 0.1225
• Weighted residual factors for significantly intense reflections: 0.1084
• Weighted residual factors for all reflections included in the refinement: 0.1225
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9344
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No