Information card for entry 2235311

Structure parameters

• Chemical name: Tris(1<i>H</i>-benzimidazol-3-ium-2-ylmethyl)amine tris(2,4,6-trinitrophenolate) acetonitrile disolvate
• Formula: C46 H36 N18 O21
• Calculated formula: C46 H36 N18 O21
• SMILES: [O-]c1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O.[O-]c1c(cc(N(=O)=O)cc1N(=O)=O)N(=O)=O.[O-]c1c(cc(N(=O)=O)cc1N(=O)=O)N(=O)=O.[nH]1c2ccccc2[nH+]c1CN(Cc1[nH]c2c([nH+]1)cccc2)Cc1[nH]c2c([nH+]1)cccc2.N#CC.N#CC
• Title of publication: Tris(1<i>H</i>-benzimidazol-3-ium-2-ylmethyl)amine tris(2,4,6-trinitrophenolate) acetonitrile disolvate
• Authors of publication: Bai, Ying; Yuan, Jing-Kun; Wang, Hua; Pan, Guo-Long; Wu, Hui-Lu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1922
• a: 10.9914 ± 0.0003 Å
• b: 15.462 ± 0.0005 Å
• c: 16.176 ± 0.0006 Å
• α: 74.826 ± 0.001°
• β: 74.337 ± 0.001°
• γ: 73.299 ± 0.001°
• Cell volume: 2484.29 ± 0.14 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0512
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.1097
• Weighted residual factors for all reflections included in the refinement: 0.1271
• Goodness-of-fit parameter for all reflections included in the refinement: 1.141
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes