Information card for entry 7243556

Structure parameters

• Formula: C4 H4 N10 O5
• Calculated formula: C4 H4 N10 O5
• SMILES: O=N(=O)/N=C1/ON=C(N1)CN1N=NN/C1=N\N(=O)=O
• Title of publication: Strong intermolecular interaction induced methylene-bridged asymmetric heterocyclic explosives
• Authors of publication: Wang, Yu; Ye, Jin; Yang, Na; Ma, Haixia; Zhang, Yazhou; Guo, Zhaoqi
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 43
• Pages of publication: 7635 - 7642
• a: 9.4839 ± 0.0005 Å
• b: 9.0436 ± 0.0005 Å
• c: 22.4984 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1929.66 ± 0.18 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1104
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.0964
• Weighted residual factors for all reflections included in the refinement: 0.1313
• Goodness-of-fit parameter for all reflections included in the refinement: 1.142
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No