Information card for entry 7244595

Structure parameters

• Formula: C64 H32 Br3 I8 N16 Sb5
• Calculated formula: C64 H32 Br3 I8 N16 Sb5
• SMILES: [Sb]1([I][Sb](I)([I]1)(I)I)(I)(I)I.[Sb](Br)(Br)Br.[Sb]123n4c5=Nc6[n]3c(=Nc3n2c(N=c2[n]1c(N=c4c1c5cccc1)c1ccccc21)c1ccccc31)c1ccccc61.[Sb]123[n]4c5N=c6n3c(=Nc3[n]2c(=Nc2n1c(N=c4c1c5cccc1)c1ccccc21)c1ccccc31)c1ccccc61
• Title of publication: Methyl nitrate energetic compounds based on bicyclic scaffolds of furazan–isofurazan (isoxazole): syntheses, crystal structures and detonation performances
• Authors of publication: Xue, Qi; Bi, Fuqiang; Luo, Yifen; Zhang, Jiarong; Yang, Kaidi; Wang, Bozhou; Xue, Ganglin
• Journal of publication: RSC Advances
• Year of publication: 2022
• Journal volume: 12
• Journal issue: 13
• Pages of publication: 7712 - 7719
• a: 14.399 ± 0.002 Å
• b: 15.344 ± 0.003 Å
• c: 18.992 ± 0.003 Å
• α: 95.64 ± 0.02°
• β: 96.89 ± 0.02°
• γ: 113.93 ± 0.02°
• Cell volume: 3757.4 ± 1.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0937
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.0872
• Weighted residual factors for all reflections included in the refinement: 0.0957
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No