Information card for entry 7242871

Structure parameters

• Formula: C4 H5 N5 O4
• Calculated formula: C4 H5 N5 O4
• Title of publication: 3-Methyl-1,2,3-triazolium-1N-dinitromethylylide and the strategy of zwitterionic dinitromethyl groups in energetic materials design
• Authors of publication: Wozniak, Dominique R.; Zeller, Matthias; Byrd, Edward F. C.; Piercey, Davin G.
• Journal of publication: RSC Advances
• Year of publication: 2021
• Journal volume: 11
• Journal issue: 29
• Pages of publication: 17710 - 17714
• a: 7.7002 ± 0.0007 Å
• b: 14.3978 ± 0.0016 Å
• c: 12.7602 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1414.7 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 64
• Hermann-Mauguin space group symbol: C m c e
• Hall space group symbol: -C 2ac 2
• Residual factor for all reflections: 0.0483
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1406
• Weighted residual factors for all reflections included in the refinement: 0.1427
• Goodness-of-fit parameter for all reflections included in the refinement: 1.16
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No