Information card for entry 4038666

Structure parameters

• Formula: C36 H36 N18 O18
• Calculated formula: C36 H36 N18 O18
• Title of publication: Probing the Dynamic Covalent Chemistry Behavior of Nitrogen-Centered Di and Tri-Urazole Radicals.
• Authors of publication: Breton, Gary W.; Martin, Kenneth L.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 11.442 ± 0.00011 Å
• b: 35.588 ± 0.0004 Å
• c: 12.41317 ± 0.00017 Å
• α: 90°
• β: 108.58 ± 0.0012°
• γ: 90°
• Cell volume: 4791.16 ± 0.1 ų
• Cell temperature: 100 ± 0.12 K
• Ambient diffraction temperature: 100 ± 0.12 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0615
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1269
• Weighted residual factors for all reflections included in the refinement: 0.1316
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No