Information card for entry 2229345

Structure parameters

• Chemical name: 2,2',2''-(Nitrilotrimethylene)tris(1<i>H</i>-benzimidazol-3-ium) trinitrate
• Formula: C24 H24 N10 O9
• Calculated formula: C24 H24 N10 O9
• SMILES: O=N(=O)[O-].O=N(=O)[O-].[nH]1c2ccccc2[nH+]c1CN(Cc1[nH]c2c([nH+]1)cccc2)Cc1[nH]c2c([nH+]1)cccc2.O=N(=O)[O-]
• Title of publication: 2,2',2''-(Nitrilotrimethylene)tris(1<i>H</i>-benzimidazol-3-ium) trinitrate
• Authors of publication: Cui, Yi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 3
• Pages of publication: o625 - o626
• a: 8.9493 ± 0.0003 Å
• b: 9.2209 ± 0.0003 Å
• c: 15.8027 ± 0.0006 Å
• α: 98.438 ± 0.001°
• β: 91.91 ± 0.001°
• γ: 101.156 ± 0.001°
• Cell volume: 1263 ± 0.08 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: 0.0426
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0914
• Weighted residual factors for all reflections included in the refinement: 0.1025
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes