Information card for entry 4028074

Structure parameters

• Formula: C27 H22 N6 O2
• Calculated formula: C27 H22 N6 O2
• SMILES: O=N(=O)c1ccc(/N=N/N=C2N(c3c(N2Cc2ccccc2)cccc3)Cc2ccccc2)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: 10.1554 ± 0.0004 Å
• b: 10.8156 ± 0.0004 Å
• c: 10.8847 ± 0.0004 Å
• α: 79.384 ± 0.003°
• β: 82.776 ± 0.003°
• γ: 74.162 ± 0.004°
• Cell volume: 1126.86 ± 0.08 ų
• Cell temperature: 120 ± 0.1 K
• Ambient diffraction temperature: 120 ± 0.1 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: 0.0411
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0879
• Weighted residual factors for all reflections included in the refinement: 0.0931
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No