Information card for entry 7712013

Structure parameters

• Formula: C7 H10 N10 O2 S
• Calculated formula: C7 H10 N10 O2 S
• SMILES: S(=O)(C)C.o1nc(nc1N)c1nn2nnnc2nc1N
• Title of publication: Facile synthesis of thermally stable tetrazolo[1,5-<i>b</i>][1,2,4]triazine substituted energetic materials: synthesis and characterization.
• Authors of publication: Kumar, Parasar; Ghule, Vikas D.; Dharavath, Srinivas
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2023
• Journal volume: 52
• Journal issue: 3
• Pages of publication: 747 - 753
• a: 5.4454 ± 0.0003 Å
• b: 13.7553 ± 0.0007 Å
• c: 16.708 ± 0.0009 Å
• α: 100.096 ± 0.002°
• β: 98.259 ± 0.002°
• γ: 94.944 ± 0.002°
• Cell volume: 1211.33 ± 0.11 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.053
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.088
• Weighted residual factors for all reflections included in the refinement: 0.0921
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No