Information card for entry 7129854

Structure parameters

• Formula: C7 H11 N11 O5 S
• Calculated formula: C7 H11 N11 O5 S
• SMILES: S(=O)(C)C.O=n1nc2n(nc(n2)N(=O)=O)c(N)c1c1nnn[nH]1.O
• Title of publication: Accelerated discovery of thermostable high-energy materials with intramolecular donor-acceptor building blocks.
• Authors of publication: Ma, Qing; Cheng, Zhen; Yang, Lei; Du, Wei; Yin, Yilin; Ma, Wenqiang; Fan, Guijuan; Li, Jinshan
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2022
• Journal volume: 58
• Journal issue: 28
• Pages of publication: 4460 - 4463
• a: 5.53 ± 0.0008 Å
• b: 17.308 ± 0.003 Å
• c: 29.896 ± 0.004 Å
• α: 85.857 ± 0.006°
• β: 86.344 ± 0.004°
• γ: 88.325 ± 0.005°
• Cell volume: 2847.3 ± 0.7 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 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: 0.1831
• Residual factor for significantly intense reflections: 0.0864
• Weighted residual factors for significantly intense reflections: 0.1894
• Weighted residual factors for all reflections included in the refinement: 0.2458
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No