Information card for entry 7717513

Structure parameters

• Formula: C12 H16 N10 O6 S4
• Calculated formula: C12 H16 N10 O6 S4
• Title of publication: Advancing energetic chemistry: the first synthesis of sulfur-based C-C bonded thiadiazole-pyrazine compounds with a nitrimino moiety.
• Authors of publication: Kumar, Parasar; Ghule, Vikas D.; Dharavath, Srinivas
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 48
• Pages of publication: 19112 - 19115
• a: 10.8555 ± 0.0004 Å
• b: 20.056 ± 0.0008 Å
• c: 10.9976 ± 0.0004 Å
• α: 90°
• β: 117.798 ± 0.001°
• γ: 90°
• Cell volume: 2118.06 ± 0.14 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0449
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0799
• Weighted residual factors for all reflections included in the refinement: 0.0848
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No