Information card for entry 7242172

Structure parameters

• Formula: C9 H13 N13 O6
• Calculated formula: C9 H13 N13 O6
• SMILES: O=N(=O)N=N1C(=NNC=1N)c1nc(C2N(=NN(=O)=O)=C(NN=2)N)ccc1.O.O
• Title of publication: Sandwich-like low-sensitive nitroamine explosives stabilized by hydrogen bonds and π‒π stacking interactions
• Authors of publication: Cheng, Yanfei; Chen, Xiang; Yang, Na; Zhang, Yazhou; Ma, Haixia; Guo, Zhaoqi
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 9
• Pages of publication: 1953 - 1960
• a: 8.677 ± 0.002 Å
• b: 9.036 ± 0.004 Å
• c: 10.283 ± 0.004 Å
• α: 77.57 ± 0.03°
• β: 78.49 ± 0.03°
• γ: 78.96 ± 0.019°
• Cell volume: 762.2 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0448
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.099
• Weighted residual factors for all reflections included in the refinement: 0.1044
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0697
• Diffraction radiation wavelength: 1.34138 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No