Information card for entry 7042636

Structure parameters

• Common name: AATAU-140
• Chemical name: AS-174
• Formula: C8 H10 N18 O S
• Calculated formula: C8 H10 N18 O S
• SMILES: N#N=Nc1nn(c(N)n1)c1nnc(nn1)Nc1[nH]nc(n1)N=N#N.S(=O)(C)C
• Title of publication: Energetic Isomers of 1,2,4,5-Tetrazine-bis-1,2,4-Triazoles with Low Toxicity.
• Authors of publication: Shlomovich, Avital; Pechersky, Tali; Cohen, Adva; Yan, Qilong; Kosa, Monica; Petrutik, Nathan; Tal, Noam; Aizikovich, Alexander; Gozin, Michael
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 9.7539 ± 0.0016 Å
• b: 9.8451 ± 0.0017 Å
• c: 10.127 ± 0.0018 Å
• α: 79.433 ± 0.006°
• β: 61.224 ± 0.006°
• γ: 73.647 ± 0.006°
• Cell volume: 816.6 ± 0.2 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0535
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1244
• Weighted residual factors for all reflections included in the refinement: 0.1303
• 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