Information card for entry 2020843

Structure parameters

• Common name: A646 (Breton2016)
• Chemical name: 4-Methyl-1-[4-methyl-3,5-dioxo-2-(2,4,6-trimethylphenyl)-1,2,4-triazolidin-1-yl]-2-(2,4,6-trimethylphenyl)-1,2,4-triazolidine-3,5-dione
• Formula: C24 H28 N6 O4
• Calculated formula: C24 H28 N6 O4
• Title of publication: Computational, ^1^H NMR, and X-ray structural studies on 1-arylurazole tetrazane dimers
• Authors of publication: Martin, Kenneth L.; Breton, Gary W.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 9
• a: 9.1077 ± 0.0007 Å
• b: 13.5893 ± 0.0011 Å
• c: 19.476 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2410.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0492
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1195
• Weighted residual factors for all reflections included in the refinement: 0.1261
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes