Information card for entry 7243160

Structure parameters

• Formula: C4 H3 N9 O4
• Calculated formula: C4 H3 N9 O4
• Title of publication: [(3-Nitro-1H-1,2,4-triazol-1-yl)-NNO-azoxy]furazans: energetic materials containing an N(O)N‒N fragment
• Authors of publication: Gulyaev, Dmitry A.; Klenov, Michael S.; Churakov, Aleksandr M.; Strelenko, Yurii A.; Fedyanin, Ivan V.; Lempert, David B.; Kosareva, Ekaterina K.; Kon'kova, Tatiana S.; Matyushin, Yurii N.; Tartakovsky, Vladimir A.
• Journal of publication: RSC Advances
• Year of publication: 2021
• Journal volume: 11
• Journal issue: 39
• Pages of publication: 24013 - 24021
• a: 4.8786 ± 0.0008 Å
• b: 7.9416 ± 0.0013 Å
• c: 22.587 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 875.1 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0617
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.078
• Weighted residual factors for all reflections included in the refinement: 0.0875
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No