Information card for entry 2104473

Structure parameters

• Formula: N2 O4
• Calculated formula: N2 O4
• SMILES: N(=O)(=O)N(=O)(=O)
• Title of publication: The experimental and theoretical QTAIMC study of the atomic and molecular interactions in dinitrogen tetroxide
• Authors of publication: Tsirelson, Vladimir G.; Shishkina, Anastasia V.; Stash, Adam I.; Parsons, Simon
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 5
• Pages of publication: 647 - 658
• a: 7.7529 ± 0.0001 Å
• b: 7.7529 ± 0.0001 Å
• c: 7.7529 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 466.007 ± 0.01 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 2
• Space group number: 204
• Hermann-Mauguin space group symbol: I m -3
• Hall space group symbol: -I 2 2 3
• Residual factor for all reflections: 0.0293
• Residual factor for significantly intense reflections: 0.0278
• Weighted residual factors for all reflections: 0.0763
• Weighted residual factors for significantly intense reflections: 0.0752
• Weighted residual factors for all reflections included in the refinement: 0.0763
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0277
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No