Information card for entry 4028073

Structure parameters

• Formula: C26 H29 N7 O4
• Calculated formula: C26 H29 N7 O4
• SMILES: O(c1ccc(/C=N/N2/C(N(c3ccccc23)CCCC)=N/N=N/c2ccc(N(=O)=O)cc2)cc1)C.OC
• 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: 10.2995 ± 0.0006 Å
• b: 10.9546 ± 0.0006 Å
• c: 11.6942 ± 0.0005 Å
• α: 89.674 ± 0.004°
• β: 81.951 ± 0.004°
• γ: 73.64 ± 0.005°
• Cell volume: 1252.74 ± 0.12 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: 0.0482
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0954
• Weighted residual factors for all reflections included in the refinement: 0.1035
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No