Information card for entry 4028075

Structure parameters

• Formula: C28 H25 I N6 O2
• Calculated formula: C28 H25 I N6 O2
• SMILES: [I-].O=N(=O)c1ccc(N(N=Nc2n(c3c([n+]2Cc2ccccc2)cccc3)Cc2ccccc2)C)cc1
• Title of publication: Push-Pull Triazenes Derived from 1-(Benzylideneamino)- and 1-(Sulfonimido)-azolylidenes
• Authors of publication: Davit Jishkariani; C. Dennis Hall; Aydin Demircan; Blake J. Tomlin; Peter J. Steel; Alan R. Katritzky
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 3349 - 3354
• a: 7.65041 ± 0.00017 Å
• b: 14.0243 ± 0.0003 Å
• c: 24.1551 ± 0.0006 Å
• α: 90°
• β: 91.567 ± 0.002°
• γ: 90°
• Cell volume: 2590.67 ± 0.1 ų
• Cell temperature: 393 ± 2 K
• Ambient diffraction temperature: 393 ± 2 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: 0.0477
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1093
• Weighted residual factors for all reflections included in the refinement: 0.1138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No