Information card for entry 4029852

Structure parameters

• Formula: C18 H14 N6 O4
• Calculated formula: C18 H14 N6 O4
• Title of publication: Unexpected σ Bond Rupture during the Reaction of N-Methyl-1,2,4-triazoline-3,5-dione with Acenaphthylene and Indene.
• Authors of publication: Breton, Gary W.; Hughes, Joshua S.; Pitchko, Timothy J.; Martin, Kenneth L.; Hardcastle, Kenneth
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 17
• Pages of publication: 8212 - 8220
• a: 13.6957 ± 0.0017 Å
• b: 7.3312 ± 0.0009 Å
• c: 16.043 ± 0.002 Å
• α: 90°
• β: 94.634 ± 0.002°
• γ: 90°
• Cell volume: 1605.5 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0858
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.116
• Weighted residual factors for all reflections included in the refinement: 0.1335
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No